2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine

C21H23ClN4O2 — CID 112903101

IUPAC2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3ccccc3C(C)C)n2)c(OC)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-13(2)14-7-5-6-8-16(14)24-20-9-10-23-21(26-20)25-17-12-18(27-3)15(22)11-19(17)28-4/h5-13H,1-4H3,(H2,23,24,25,26)
InChIKeyCTJUXOXFMAAMFB-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.76
Rot. Bonds7

About 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine

2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112903101) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112903101
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3ccccc3C(C)C)n2)c(OC)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-13(2)14-7-5-6-8-16(14)24-20-9-10-23-21(26-20)25-17-12-18(27-3)15(22)11-19(17)28-4/h5-13H,1-4H3,(H2,23,24,25,26)
InChIKeyCTJUXOXFMAAMFB-UHFFFAOYSA-N
XLogP5.76
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2,4-dimethoxyphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903112
4-N-(3,4-dimethoxyphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903113
4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112899784
4-N-butan-2-yl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112883652
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903458
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904305
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80926961
2-hydrazinyl-N-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 80920603
4-N-(4-chloro-2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889388
4-N-tert-butyl-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112899705
2-N-(2,3-dichlorophenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904571
4-N-[(2-chlorophenyl)methyl]-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112891701

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine (CID 112903101) is 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3ccccc3C(C)C)n2)c(OC)cc1Cl.
What is the InChIKey of 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is CTJUXOXFMAAMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13(2)14-7-5-6-8-16(14)24-20-9-10-23-21(26-20)25-17-12-18(27-3)15(22)11-19(17)28-4/h5-13H,1-4H3,(H2,23,24,25,26).
What are the key properties of 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine?
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112903101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).