3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine

C18H20ClN9 — CID 160659607

IUPAC3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(-c2cccc(C#N)c2C)nc(N)n1.CNc1cc(Cl)nc(N)n1
InChIInChI=1S/C13H13N5.C5H7ClN4/c1-8-9(7-14)4-3-5-10(8)11-6-12(16-2)18-13(15)17-11;1-8-4-2-3(6)9-5(7)10-4/h3-6H,1-2H3,(H3,15,16,17,18);2H,1H3,(H3,7,8,9,10)
InChIKeyRLMQGIBCVFRUCS-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.70
Rot. Bonds3

About 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine

3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 160659607) has the molecular formula C18H20ClN9 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine
PubChem CID160659607
Molecular FormulaC18H20ClN9
Molecular Weight397.87 g/mol
Exact Mass397.15
IUPAC Name3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(-c2cccc(C#N)c2C)nc(N)n1.CNc1cc(Cl)nc(N)n1
InChIInChI=1S/C13H13N5.C5H7ClN4/c1-8-9(7-14)4-3-5-10(8)11-6-12(16-2)18-13(15)17-11;1-8-4-2-3(6)9-5(7)10-4/h3-6H,1-2H3,(H3,15,16,17,18);2H,1H3,(H3,7,8,9,10)
InChIKeyRLMQGIBCVFRUCS-UHFFFAOYSA-N
XLogP2.70
TPSA151.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-chloro-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine
CID 90189205
6-(4-fluoro-2,3-dimethylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 90189659
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107800146
4-chloro-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 158502537
4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 157409600
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
6-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 90189267
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
3-[2-amino-6-[(Z)-1-amino-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methylamino]ethenyl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 155736527
6-(4-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 174775792
4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118559559
6-(3-chloro-2-methylphenyl)-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 118567911

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine (CID 160659607) is 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine is CNc1cc(-c2cccc(C#N)c2C)nc(N)n1.CNc1cc(Cl)nc(N)n1.
What is the InChIKey of 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is RLMQGIBCVFRUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5.C5H7ClN4/c1-8-9(7-14)4-3-5-10(8)11-6-12(16-2)18-13(15)17-11;1-8-4-2-3(6)9-5(7)10-4/h3-6H,1-2H3,(H3,15,16,17,18);2H,1H3,(H3,7,8,9,10).
What are the key properties of 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine?
3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 397.87 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 160659607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).