N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine

C62H65Cl4N15 — CID 157179699

IUPACN-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine
SMILESClc1cc(Cl)ncn1.Clc1cc(N2CCN(Cc3ccccc3)CC2)ncn1.Clc1cc(N2CCN(Cc3ccccc3)CC2)ncn1.c1ccc(CN2CCN(c3cc(NC(c4ccccc4)c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C28H29N5.2C15H17ClN4.C4H2Cl2N2/c1-4-10-23(11-5-1)21-32-16-18-33(19-17-32)27-20-26(29-22-30-27)31-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25;2*16-14-10-15(18-12-17-14)20-8-6-19(7-9-20)11-13-4-2-1-3-5-13;5-3-1-4(6)8-2-7-3/h1-15,20,22,28H,16-19,21H2,(H,29,30,31);2*1-5,10,12H,6-9,11H2;1-2H
InChIKeyAOKSPXFMBPXFEO-UHFFFAOYSA-N
MW1162.12 g/mol
LogP11.69
Rot. Bonds13

About N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine

N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine (PubChem CID 157179699) has the molecular formula C62H65Cl4N15 and a molecular weight of 1162.12 g/mol. Its IUPAC name is N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine.

Molecular Properties

Compound NameN-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine
PubChem CID157179699
Molecular FormulaC62H65Cl4N15
Molecular Weight1162.12 g/mol
Exact Mass1159.43
IUPAC NameN-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine
SMILESClc1cc(Cl)ncn1.Clc1cc(N2CCN(Cc3ccccc3)CC2)ncn1.Clc1cc(N2CCN(Cc3ccccc3)CC2)ncn1.c1ccc(CN2CCN(c3cc(NC(c4ccccc4)c4ccccc4)ncn3)CC2)cc1
InChIInChI=1S/C28H29N5.2C15H17ClN4.C4H2Cl2N2/c1-4-10-23(11-5-1)21-32-16-18-33(19-17-32)27-20-26(29-22-30-27)31-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25;2*16-14-10-15(18-12-17-14)20-8-6-19(7-9-20)11-13-4-2-1-3-5-13;5-3-1-4(6)8-2-7-3/h1-15,20,22,28H,16-19,21H2,(H,29,30,31);2*1-5,10,12H,6-9,11H2;1-2H
InChIKeyAOKSPXFMBPXFEO-UHFFFAOYSA-N
XLogP11.69
TPSA134.59 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.12
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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Related Compounds

5-chloro-N-[1-[3-[2-[5-chloro-6-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]piperidin-4-yl]-6-ethylpyrimidin-4-amine
CID 156334572
6-chloro-2-N,4-N-bis[3-(cyclohexylamino)propyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[3-(cyclohexylamino)propyl]-4-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-4-N-[3-(cyclohexylamino)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-fluoropyrimidine-2,4-diamine;4-N-[3-(cyclohexylamino)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
CID 158183424
bis(N-(6-chloropyrimidin-4-yl)quinolin-7-amine);N-[6-(4-cyclohexa-2,4-dien-1-ylpiperazin-1-yl)pyrimidin-4-yl]quinolin-7-amine;4,6-dichloropyrimidine;1-phenylpiperazine;quinolin-7-amine;4-(trifluoromethyl)piperidine;N-[6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]quinolin-7-amine
CID 158766154
6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[3-(cyclohexylamino)propyl]-4-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-fluoropyrimidine-2,4-diamine;4-N-[3-(cyclohexylamino)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
CID 158915909
CID 160801294
CID 160801294
4-chloro-6-[3-ethyl-3-(3-phenylpropyl)piperidin-1-yl]-5-methylpyrimidine;4-[3-ethyl-3-(3-phenylpropyl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine;2-[3-ethyl-3-(3-phenylpropyl)piperidin-1-yl]-3-methylpyrazine;4-[3-ethyl-3-(3-phenylpropyl)piperidin-1-yl]-N,N,5,6-tetramethylpyrimidin-2-amine;6-[3-ethyl-3-(3-phenylpropyl)piperidin-1-yl]-1,3,5-triazine-2,4-diamine;4-[3-ethyl-3-(3-phenylpropyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 164958270
N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine
CID 25070790
2-Chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine
CID 70453271
2-Chloro-4-(3-phenylpiperazin-1-yl)pyrimidine
CID 87749424
2-chloro-5-(3-methylphenyl)-4-pyridin-4-ylpyrimidine;(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride
CID 88117568
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-[(dimethylamino)methyl]phenyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine
CID 124034440
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine
CID 126647834

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine?
The IUPAC name of N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine (CID 157179699) is N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine.
What is the SMILES notation for N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine?
The canonical SMILES for N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine is Clc1cc(Cl)ncn1.Clc1cc(N2CCN(Cc3ccccc3)CC2)ncn1.Clc1cc(N2CCN(Cc3ccccc3)CC2)ncn1.c1ccc(CN2CCN(c3cc(NC(c4ccccc4)c4ccccc4)ncn3)CC2)cc1.
What is the InChIKey of N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine?
The InChIKey is AOKSPXFMBPXFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5.2C15H17ClN4.C4H2Cl2N2/c1-4-10-23(11-5-1)21-32-16-18-33(19-17-32)27-20-26(29-22-30-27)31-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25;2*16-14-10-15(18-12-17-14)20-8-6-19(7-9-20)11-13-4-2-1-3-5-13;5-3-1-4(6)8-2-7-3/h1-15,20,22,28H,16-19,21H2,(H,29,30,31);2*1-5,10,12H,6-9,11H2;1-2H.
What are the key properties of N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine?
N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine has a molecular weight of 1162.12 g/mol, XLogP of 11.69, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-6-(4-benzylpiperazin-1-yl)pyrimidin-4-amine;bis(4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine);4,6-dichloropyrimidine is sourced from PubChem (CID 157179699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).