2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine

C16H21ClN4O — CID 112883322

IUPAC2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1nccc(NCC(C)C)n1
InChIInChI=1S/C16H21ClN4O/c1-10(2)9-19-15-5-6-18-16(21-15)20-13-7-11(3)12(17)8-14(13)22-4/h5-8,10H,9H2,1-4H3,(H2,18,19,20,21)
InChIKeyXBYRSTJNWPKNJX-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.26
Rot. Bonds6

About 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine

2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine (PubChem CID 112883322) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
PubChem CID112883322
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1nccc(NCC(C)C)n1
InChIInChI=1S/C16H21ClN4O/c1-10(2)9-19-15-5-6-18-16(21-15)20-13-7-11(3)12(17)8-14(13)22-4/h5-8,10H,9H2,1-4H3,(H2,18,19,20,21)
InChIKeyXBYRSTJNWPKNJX-UHFFFAOYSA-N
XLogP4.26
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(5-chloro-2-methoxyphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883262
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903799
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905095
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903458
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886964
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112906745
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889389
4-N-butan-2-yl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112883652
4-N-tert-butyl-2-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112899784
2-(4-chloro-2-methoxy-5-methylanilino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248614
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903101
2-N-[(2-methoxyphenyl)methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883170

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine (CID 112883322) is 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine is COc1cc(Cl)c(C)cc1Nc1nccc(NCC(C)C)n1.
What is the InChIKey of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The InChIKey is XBYRSTJNWPKNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-10(2)9-19-15-5-6-18-16(21-15)20-13-7-11(3)12(17)8-14(13)22-4/h5-8,10H,9H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine?
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine has a molecular weight of 320.82 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112883322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).