2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

C20H21ClN4O2 — CID 112904306

IUPAC2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3ccc(OC(C)C)cc3)n2)cc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-13(2)27-16-7-4-14(5-8-16)23-19-10-11-22-20(25-19)24-15-6-9-18(26-3)17(21)12-15/h4-13H,1-3H3,(H2,22,23,24,25)
InChIKeyXSHXQPUGTAPBCU-UHFFFAOYSA-N
MW384.87 g/mol
LogP5.41
Rot. Bonds7

About 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112904306) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
PubChem CID112904306
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3ccc(OC(C)C)cc3)n2)cc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-13(2)27-16-7-4-14(5-8-16)23-19-10-11-22-20(25-19)24-15-6-9-18(26-3)17(21)12-15/h4-13H,1-3H3,(H2,22,23,24,25)
InChIKeyXSHXQPUGTAPBCU-UHFFFAOYSA-N
XLogP5.41
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N,4-N-bis(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905183
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904305
2-N-(4-tert-butylphenyl)-4-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903407
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112866008
4-N-(2,4-dimethoxyphenyl)-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905226
2-N-(2,6-dichlorophenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905213
4-N-(3-chloro-4-methoxyphenyl)-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902465
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112904331
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
4-N-(2,3-dichlorophenyl)-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905254
2-N-(2-propan-2-yloxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905145

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (CID 112904306) is 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is COc1ccc(Nc2nccc(Nc3ccc(OC(C)C)cc3)n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is XSHXQPUGTAPBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13(2)27-16-7-4-14(5-8-16)23-19-10-11-22-20(25-19)24-15-6-9-18(26-3)17(21)12-15/h4-13H,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 384.87 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).