3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile

C12H8Cl2N4 — CID 107809621

IUPAC3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2ccc(C#N)cc2Cl)nc(Cl)n1
InChIInChI=1S/C12H8Cl2N4/c1-7-4-11(18-12(14)16-7)17-10-3-2-8(6-15)5-9(10)13/h2-5H,1H3,(H,16,17,18)
InChIKeyNVACBNQPYPRGEO-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.71
Rot. Bonds2

About 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile

3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 107809621) has the molecular formula C12H8Cl2N4 and a molecular weight of 279.13 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
PubChem CID107809621
Molecular FormulaC12H8Cl2N4
Molecular Weight279.13 g/mol
Exact Mass278.01
IUPAC Name3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2ccc(C#N)cc2Cl)nc(Cl)n1
InChIInChI=1S/C12H8Cl2N4/c1-7-4-11(18-12(14)16-7)17-10-3-2-8(6-15)5-9(10)13/h2-5H,1H3,(H,16,17,18)
InChIKeyNVACBNQPYPRGEO-UHFFFAOYSA-N
XLogP3.71
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
CID 107809620
2-chloro-N-(2-chloro-4-fluorophenyl)-6-methylpyrimidin-4-amine
CID 62477629
6-[(2-chloro-6-methylpyrimidin-4-yl)amino]pyridine-3-carbonitrile
CID 86621532
4-[(5-amino-6-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003341
2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 114002705
2-[2-chloro-4-(trifluoromethyl)anilino]-6-methylpyridine-4-carbonitrile
CID 114766291
4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107800105
3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile
CID 107809583
4-[(6-bromo-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107809610
4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107807041
4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003619
2-(2,3-dichloroanilino)-6-methylpyridine-4-carbonitrile
CID 114765804

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile (CID 107809621) is 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile is Cc1cc(Nc2ccc(C#N)cc2Cl)nc(Cl)n1.
What is the InChIKey of 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is NVACBNQPYPRGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4/c1-7-4-11(18-12(14)16-7)17-10-3-2-8(6-15)5-9(10)13/h2-5H,1H3,(H,16,17,18).
What are the key properties of 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile?
3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 279.13 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107809621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).