3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile

C15H16ClN5 — CID 80991950

IUPAC3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCCCc1nc(N)c(C)c(Nc2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C15H16ClN5/c1-3-4-13-20-14(18)9(2)15(21-13)19-12-7-10(8-17)5-6-11(12)16/h5-7H,3-4H2,1-2H3,(H3,18,19,20,21)
InChIKeySLSKGSPVLBYOAN-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.59
Rot. Bonds4

About 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile

3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile (PubChem CID 80991950) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
PubChem CID80991950
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCCCc1nc(N)c(C)c(Nc2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C15H16ClN5/c1-3-4-13-20-14(18)9(2)15(21-13)19-12-7-10(8-17)5-6-11(12)16/h5-7H,3-4H2,1-2H3,(H3,18,19,20,21)
InChIKeySLSKGSPVLBYOAN-UHFFFAOYSA-N
XLogP3.59
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80982732
3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80950260
4-N-(2,4-dichlorophenyl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80975992
3-[(6-chloro-5-methyl-2-propylpyrimidin-4-yl)amino]benzonitrile
CID 80973323
4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80970291
4-N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80976999
4-N-[2-(dimethylamino)phenyl]-5-methyl-2-propylpyrimidine-4,6-diamine
CID 106761086
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 104507044
4-N-(5-bromo-2-fluorophenyl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80993652
4-N-[(2-chlorophenyl)methyl]-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80981525
3-[(6-amino-5-propylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822866
4-N-(5-bromo-2,4-difluorophenyl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 102855436

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile (CID 80991950) is 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile is CCCc1nc(N)c(C)c(Nc2cc(C#N)ccc2Cl)n1.
What is the InChIKey of 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The InChIKey is SLSKGSPVLBYOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-3-4-13-20-14(18)9(2)15(21-13)19-12-7-10(8-17)5-6-11(12)16/h5-7H,3-4H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile has a molecular weight of 301.78 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 80991950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).