benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine

C26H26Cl3N5S — CID 144817987

IUPACbenzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine
SMILESClc1cc(C2CCC2c2ccccc2)nc(Cl)n1.NCCSc1ccnc(Cl)n1.c1ccccc1
InChIInChI=1S/C14H12Cl2N2.C6H8ClN3S.C6H6/c15-13-8-12(17-14(16)18-13)11-7-6-10(11)9-4-2-1-3-5-9;7-6-9-3-1-5(10-6)11-4-2-8;1-2-4-6-5-3-1/h1-5,8,10-11H,6-7H2;1,3H,2,4,8H2;1-6H
InChIKeyMAIRCOWFWVHTEP-UHFFFAOYSA-N
MW546.96 g/mol
LogP7.31
Rot. Bonds5

About benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine

benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine (PubChem CID 144817987) has the molecular formula C26H26Cl3N5S and a molecular weight of 546.96 g/mol. Its IUPAC name is benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine.

Molecular Properties

Compound Namebenzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine
PubChem CID144817987
Molecular FormulaC26H26Cl3N5S
Molecular Weight546.96 g/mol
Exact Mass545.10
IUPAC Namebenzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine
SMILESClc1cc(C2CCC2c2ccccc2)nc(Cl)n1.NCCSc1ccnc(Cl)n1.c1ccccc1
InChIInChI=1S/C14H12Cl2N2.C6H8ClN3S.C6H6/c15-13-8-12(17-14(16)18-13)11-7-6-10(11)9-4-2-1-3-5-9;7-6-9-3-1-5(10-6)11-4-2-8;1-2-4-6-5-3-1/h1-5,8,10-11H,6-7H2;1,3H,2,4,8H2;1-6H
InChIKeyMAIRCOWFWVHTEP-UHFFFAOYSA-N
XLogP7.31
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.96
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-(4-chlorophenyl)thiophen-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
CID 53326402
4-(((4-Chlorobenzyl)sulfanyl)methyl)-6-((2,4-dichlorobenzyl)sulfanyl)-2-(2-pyridinyl)pyrimidine
CID 3745224
4-(5-(4-Chlorophenyl)thiophen-2-yl)-2-(piperazin-1-yl)pyrimidine
CID 53326403
N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155515225
5-Chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine
CID 58279829
N-(3-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 59262789
N-benzyl-6-{[(4-chlorophenyl)sulfanyl]methyl}-2-(3-pyridinyl)-4-pyrimidinamine
CID 2767418
N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 122193774
4-(4-Chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene
CID 155523898
N-(3-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155538383
N-[(4-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155554200
N-(4-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155564812

Frequently Asked Questions

What is the IUPAC name of benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine?
The IUPAC name of benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine (CID 144817987) is benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine.
What is the SMILES notation for benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine?
The canonical SMILES for benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine is Clc1cc(C2CCC2c2ccccc2)nc(Cl)n1.NCCSc1ccnc(Cl)n1.c1ccccc1.
What is the InChIKey of benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine?
The InChIKey is MAIRCOWFWVHTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2.C6H8ClN3S.C6H6/c15-13-8-12(17-14(16)18-13)11-7-6-10(11)9-4-2-1-3-5-9;7-6-9-3-1-5(10-6)11-4-2-8;1-2-4-6-5-3-1/h1-5,8,10-11H,6-7H2;1,3H,2,4,8H2;1-6H.
What are the key properties of benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine?
benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine has a molecular weight of 546.96 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-(2-chloropyrimidin-4-yl)sulfanylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine is sourced from PubChem (CID 144817987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).