4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine

C21H30ClN5 — CID 44530837

IUPAC4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCCN(CCCN1CCCCC1)c1nc(C)cc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H30ClN5/c1-3-27(15-7-14-26-12-5-4-6-13-26)21-23-17(2)16-20(25-21)24-19-10-8-18(22)9-11-19/h8-11,16H,3-7,12-15H2,1-2H3,(H,23,24,25)
InChIKeyJHGZTOJJTDIDEG-UHFFFAOYSA-N
MW387.96 g/mol
LogP4.88
Rot. Bonds8

About 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine

4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 44530837) has the molecular formula C21H30ClN5 and a molecular weight of 387.96 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID44530837
Molecular FormulaC21H30ClN5
Molecular Weight387.96 g/mol
Exact Mass387.22
IUPAC Name4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCCN(CCCN1CCCCC1)c1nc(C)cc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H30ClN5/c1-3-27(15-7-14-26-12-5-4-6-13-26)21-23-17(2)16-20(25-21)24-19-10-8-18(22)9-11-19/h8-11,16H,3-7,12-15H2,1-2H3,(H,23,24,25)
InChIKeyJHGZTOJJTDIDEG-UHFFFAOYSA-N
XLogP4.88
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)-4,6-pyrimidinediamine
CID 176157
WR-81844
CID 9570364
4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine;chloride
CID 9796088
Pyrimidine, 2-anilino-4-chloro-6-(4-methylpiperazino)-5-methylthio-
CID 91940
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5-{4-[(4-Chlorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
CID 11221946
N-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 697260
N4-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 2730123
[6-Methyl-2-(phenylamino)pyrimidin-4-yl]phenylamine
CID 673737
1-[3,4-Dichlorophenyl]-3-[4-[[[1-ethyl-3-pyrrolidinyl]methyl]amino]-6-methyl-2-pyrimidinyl]guanidine
CID 9604197
Urea, 1-(p-chlorophenyl)-3-(4,6-dimethyl-2-pyrimidinyl)-
CID 204267

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 44530837) is 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is CCN(CCCN1CCCCC1)c1nc(C)cc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is JHGZTOJJTDIDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5/c1-3-27(15-7-14-26-12-5-4-6-13-26)21-23-17(2)16-20(25-21)24-19-10-8-18(22)9-11-19/h8-11,16H,3-7,12-15H2,1-2H3,(H,23,24,25).
What are the key properties of 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 387.96 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-2-N-ethyl-6-methyl-2-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44530837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).