2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine

C14H17ClN4 — CID 112881848

IUPAC2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ccnc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H17ClN4/c1-3-7-16-13-6-8-17-14(19-13)18-11-5-4-10(2)12(15)9-11/h4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyNNWQKBJCBBXTSK-UHFFFAOYSA-N
MW276.77 g/mol
LogP4.00
Rot. Bonds5

About 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine

2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine (PubChem CID 112881848) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
PubChem CID112881848
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ccnc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H17ClN4/c1-3-7-16-13-6-8-17-14(19-13)18-11-5-4-10(2)12(15)9-11/h4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyNNWQKBJCBBXTSK-UHFFFAOYSA-N
XLogP4.00
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(3,4-dichlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881906
2-N-(3-bromo-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881854
2-N-(3-chloro-4-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890332
2-N-(3-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881843
2-N-(3,5-dimethylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881826
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904070
2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
CID 112882918
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904069
2-N-(2-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881842
4-N-[2-(4-chlorophenyl)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112897068
2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900416
4-N-[2-(dimethylamino)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 23653412

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine (CID 112881848) is 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine is CCCNc1ccnc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine?
The InChIKey is NNWQKBJCBBXTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-3-7-16-13-6-8-17-14(19-13)18-11-5-4-10(2)12(15)9-11/h4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine has a molecular weight of 276.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 112881848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).