4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

C16H21ClN4O — CID 112900604

IUPAC4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCCCCN(C)c1ccnc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C16H21ClN4O/c1-4-5-10-21(2)15-8-9-18-16(20-15)19-13-11-12(17)6-7-14(13)22-3/h6-9,11H,4-5,10H2,1-3H3,(H,18,19,20)
InChIKeyUEYJVEMARCKQAA-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.12
Rot. Bonds7

About 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 112900604) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID112900604
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCCCCN(C)c1ccnc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C16H21ClN4O/c1-4-5-10-21(2)15-8-9-18-16(20-15)19-13-11-12(17)6-7-14(13)22-3/h6-9,11H,4-5,10H2,1-3H3,(H,18,19,20)
InChIKeyUEYJVEMARCKQAA-UHFFFAOYSA-N
XLogP4.12
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-butyl-2-N-(2,4-difluorophenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112900650
4-N-butyl-4-N-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112900569
2-N-(2,5-dimethoxyphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895655
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901255
2-(5-chloro-2-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109295047
4-N-butyl-2-N-(2,6-difluorophenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112900671
3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954622
2-N-(5-chloro-2-methoxyphenyl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903920
4-N-(5-chloro-2-methoxyphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80763652
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112904397
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883262
4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
CID 112900564

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 112900604) is 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is CCCCN(C)c1ccnc(Nc2cc(Cl)ccc2OC)n1.
What is the InChIKey of 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is UEYJVEMARCKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-4-5-10-21(2)15-8-9-18-16(20-15)19-13-11-12(17)6-7-14(13)22-3/h6-9,11H,4-5,10H2,1-3H3,(H,18,19,20).
What are the key properties of 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 320.82 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112900604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).