4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine

C17H22ClN5O3 — CID 22543090

IUPAC4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
SMILESCOc1cc(OC)c(Nc2ncnc(NCC3CCCO3)c2N)cc1Cl
InChIInChI=1S/C17H22ClN5O3/c1-24-13-7-14(25-2)12(6-11(13)18)23-17-15(19)16(21-9-22-17)20-8-10-4-3-5-26-10/h6-7,9-10H,3-5,8,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyKFUVXQZUUQZPDK-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.06
Rot. Bonds7

About 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine (PubChem CID 22543090) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
PubChem CID22543090
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
SMILESCOc1cc(OC)c(Nc2ncnc(NCC3CCCO3)c2N)cc1Cl
InChIInChI=1S/C17H22ClN5O3/c1-24-13-7-14(25-2)12(6-11(13)18)23-17-15(19)16(21-9-22-17)20-8-10-4-3-5-26-10/h6-7,9-10H,3-5,8,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyKFUVXQZUUQZPDK-UHFFFAOYSA-N
XLogP3.06
TPSA103.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481617
6-N-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542939
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19134919
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19153377
6-N-(3-methoxypropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542993
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152445
6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
CID 22540649
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319
4-N,4-N-bis(2-methylpropyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542972
6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19137931
6-chloro-5-methyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
CID 63729583
N-(oxolan-2-ylmethyl)-6-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 44968192

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine (CID 22543090) is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine is COc1cc(OC)c(Nc2ncnc(NCC3CCCO3)c2N)cc1Cl.
What is the InChIKey of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine?
The InChIKey is KFUVXQZUUQZPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-24-13-7-14(25-2)12(6-11(13)18)23-17-15(19)16(21-9-22-17)20-8-10-4-3-5-26-10/h6-7,9-10H,3-5,8,19H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine?
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine has a molecular weight of 379.85 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22543090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).