4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine

C20H21ClN4O — CID 112859540

IUPAC4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(N(C)Cc2ccccc2)ncn1
InChIInChI=1S/C20H21ClN4O/c1-14-9-17(18(26-3)10-16(14)21)24-19-11-20(23-13-22-19)25(2)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,22,23,24)
InChIKeyKOHKJKAKVANALU-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.83
Rot. Bonds6

About 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine

4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine (PubChem CID 112859540) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine
PubChem CID112859540
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(N(C)Cc2ccccc2)ncn1
InChIInChI=1S/C20H21ClN4O/c1-14-9-17(18(26-3)10-16(14)21)24-19-11-20(23-13-22-19)25(2)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,22,23,24)
InChIKeyKOHKJKAKVANALU-UHFFFAOYSA-N
XLogP4.83
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-benzyl-4-N-methyl-6-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 112859471
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861907
6-N-benzyl-4-N-(4-chloro-2-methoxy-5-methylphenyl)pyrimidine-4,6-diamine
CID 112858867
4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860547
4-N-benzyl-4-N-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112859473
4-N-benzyl-6-N-(3-chlorophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859491
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N,2-dimethyl-4-N-phenylpyrimidine-4,6-diamine
CID 112877212
4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918971
4-N-benzyl-4-N-methyl-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112859512
4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine
CID 112857539
1-benzyl-3-(4-chloro-2-methoxy-5-methylphenyl)-1-methylurea
CID 108988904
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862154

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine (CID 112859540) is 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine is COc1cc(Cl)c(C)cc1Nc1cc(N(C)Cc2ccccc2)ncn1.
What is the InChIKey of 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is KOHKJKAKVANALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-14-9-17(18(26-3)10-16(14)21)24-19-11-20(23-13-22-19)25(2)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 368.87 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112859540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).