4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine

C20H21ClN4O2 — CID 112866008

IUPAC4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(OC(C)C)cc3)ncn2)cc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-13(2)27-16-7-4-14(5-8-16)24-19-11-20(23-12-22-19)25-15-6-9-18(26-3)17(21)10-15/h4-13H,1-3H3,(H2,22,23,24,25)
InChIKeyFTMDJTOSGZTGPB-UHFFFAOYSA-N
MW384.87 g/mol
LogP5.41
Rot. Bonds7

About 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine

4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine (PubChem CID 112866008) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
PubChem CID112866008
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(OC(C)C)cc3)ncn2)cc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-13(2)27-16-7-4-14(5-8-16)24-19-11-20(23-12-22-19)25-15-6-9-18(26-3)17(21)10-15/h4-13H,1-3H3,(H2,22,23,24,25)
InChIKeyFTMDJTOSGZTGPB-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-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904306
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112866363
N-(3-chloro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 16805593
6-N-(3-chloro-4-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112866035
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
6-N-(4-ethoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112866323
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866020
1-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)urea
CID 108991931
4-N-(2,6-dichlorophenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 112866265
6-(3-chloro-4-methoxyanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356291

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine (CID 112866008) is 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine is COc1ccc(Nc2cc(Nc3ccc(OC(C)C)cc3)ncn2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is FTMDJTOSGZTGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13(2)27-16-7-4-14(5-8-16)24-19-11-20(23-12-22-19)25-15-6-9-18(26-3)17(21)10-15/h4-13H,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine?
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-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 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112866008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).