4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine

C14H17ClN4 — CID 80956194

IUPAC4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2cc(N)nc(C(C)C)n2)cc1Cl
InChIInChI=1S/C14H17ClN4/c1-8(2)14-18-12(16)7-13(19-14)17-10-5-4-9(3)11(15)6-10/h4-8H,1-3H3,(H3,16,17,18,19)
InChIKeyVAECNKGWFIOORW-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.89
Rot. Bonds3

About 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine

4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 80956194) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine
PubChem CID80956194
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2cc(N)nc(C(C)C)n2)cc1Cl
InChIInChI=1S/C14H17ClN4/c1-8(2)14-18-12(16)7-13(19-14)17-10-5-4-9(3)11(15)6-10/h4-8H,1-3H3,(H3,16,17,18,19)
InChIKeyVAECNKGWFIOORW-UHFFFAOYSA-N
XLogP3.89
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(3,5-dichloro-4-fluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 107580802
4-N-naphthalen-2-yl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967290
4-N-(3,4-dimethylphenyl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80956276
6-chloro-N-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80951424
4-N-(4-chloro-2-iodophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 107639116
2-N-(3-chloro-4-methylphenyl)-5-methylpyridine-2,4-diamine
CID 83266608
4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876166
6-chloro-N-(3-chloro-4-methylphenyl)pyridin-2-amine
CID 63585961
4-N-(3-chloro-4-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43436245
2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112909155
2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide
CID 114767034
4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 53214462

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine (CID 80956194) is 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine is Cc1ccc(Nc2cc(N)nc(C(C)C)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is VAECNKGWFIOORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-8(2)14-18-12(16)7-13(19-14)17-10-5-4-9(3)11(15)6-10/h4-8H,1-3H3,(H3,16,17,18,19).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine?
4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 276.77 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 80956194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).