2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile

C12H10ClN5 — CID 80840403

IUPAC2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCc1c(N)ncnc1Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H10ClN5/c1-7-11(15)16-6-17-12(7)18-10-4-9(13)3-2-8(10)5-14/h2-4,6H,1H3,(H3,15,16,17,18)
InChIKeyDKKMKHUORJVSNT-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.64
Rot. Bonds2

About 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile

2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile (PubChem CID 80840403) has the molecular formula C12H10ClN5 and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
PubChem CID80840403
Molecular FormulaC12H10ClN5
Molecular Weight259.70 g/mol
Exact Mass259.06
IUPAC Name2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCc1c(N)ncnc1Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H10ClN5/c1-7-11(15)16-6-17-12(7)18-10-4-9(13)3-2-8(10)5-14/h2-4,6H,1H3,(H3,15,16,17,18)
InChIKeyDKKMKHUORJVSNT-UHFFFAOYSA-N
XLogP2.64
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 114049863
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841839
2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 79918602
5-amino-6-(5-chloro-2-cyanoanilino)pyridine-3-carbonitrile
CID 103468593
2-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841289
2-[(3-amino-6-chloro-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 115474241
2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841595
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
CID 64914595
4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104850224
4-N-(2-chloro-5-fluorophenyl)-5-methylpyrimidine-4,6-diamine
CID 107531796
5-amino-2-(5-chloro-2-methoxyanilino)pyridine-3-carbonitrile
CID 54860696
4-N-(2-chloro-3-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 114250669

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile (CID 80840403) is 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile is Cc1c(N)ncnc1Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The InChIKey is DKKMKHUORJVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5/c1-7-11(15)16-6-17-12(7)18-10-4-9(13)3-2-8(10)5-14/h2-4,6H,1H3,(H3,15,16,17,18).
What are the key properties of 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile?
2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile has a molecular weight of 259.70 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 80840403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).