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

C20H22ClN5O3 — CID 19149250

IUPAC4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccc(Nc2ncnc(Nc3cc(Cl)c(OC)cc3OC)c2N)cc1
InChIInChI=1S/C20H22ClN5O3/c1-4-29-13-7-5-12(6-8-13)25-19-18(22)20(24-11-23-19)26-15-9-14(21)16(27-2)10-17(15)28-3/h5-11H,4,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyCNSVCELBLOQJHB-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.62
Rot. Bonds8

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

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19149250) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19149250
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccc(Nc2ncnc(Nc3cc(Cl)c(OC)cc3OC)c2N)cc1
InChIInChI=1S/C20H22ClN5O3/c1-4-29-13-7-5-12(6-8-13)25-19-18(22)20(24-11-23-19)26-15-9-14(21)16(27-2)10-17(15)28-3/h5-11H,4,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyCNSVCELBLOQJHB-UHFFFAOYSA-N
XLogP4.62
TPSA103.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152445
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148297
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545988
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19134919
6-N-(4-ethoxyphenyl)-4-N-(3-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22543912
4-N-(4-ethoxyphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147676
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
4-N-(2,5-difluorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149262
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19153374
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139002

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine (CID 19149250) is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine is CCOc1ccc(Nc2ncnc(Nc3cc(Cl)c(OC)cc3OC)c2N)cc1.
What is the InChIKey of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is CNSVCELBLOQJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-4-29-13-7-5-12(6-8-13)25-19-18(22)20(24-11-23-19)26-15-9-14(21)16(27-2)10-17(15)28-3/h5-11H,4,22H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine?
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 415.88 g/mol, XLogP of 4.62, 8 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-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19149250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).