6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine

C18H24ClN5O2 — CID 19137931

IUPAC6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(N3CCCCCC3)c2N)cc1Cl
InChIInChI=1S/C18H24ClN5O2/c1-25-14-10-15(26-2)13(9-12(14)19)23-17-16(20)18(22-11-21-17)24-7-5-3-4-6-8-24/h9-11H,3-8,20H2,1-2H3,(H,21,22,23)
InChIKeyMATXOHOBKYWYHZ-UHFFFAOYSA-N
MW377.88 g/mol
LogP3.85
Rot. Bonds5

About 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine

6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine (PubChem CID 19137931) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
PubChem CID19137931
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(N3CCCCCC3)c2N)cc1Cl
InChIInChI=1S/C18H24ClN5O2/c1-25-14-10-15(26-2)13(9-12(14)19)23-17-16(20)18(22-11-21-17)24-7-5-3-4-6-8-24/h9-11H,3-8,20H2,1-2H3,(H,21,22,23)
InChIKeyMATXOHOBKYWYHZ-UHFFFAOYSA-N
XLogP3.85
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139002
4-N-(2,5-dichlorophenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137305
6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19137874
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152445
6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19153404
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319
4-N-(2,5-dimethylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22546979
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19153377
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19153374
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19134919
4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22546098
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148297

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine (CID 19137931) is 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine is COc1cc(OC)c(Nc2ncnc(N3CCCCCC3)c2N)cc1Cl.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine?
The InChIKey is MATXOHOBKYWYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-25-14-10-15(26-2)13(9-12(14)19)23-17-16(20)18(22-11-21-17)24-7-5-3-4-6-8-24/h9-11H,3-8,20H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine?
6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine has a molecular weight of 377.88 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19137931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).