4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile

C15H13Cl2FN4 — CID 86612849

IUPAC4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile
SMILESCCC(C)Nc1nc(C#N)nc(Cl)c1-c1c(F)cccc1Cl
InChIInChI=1S/C15H13Cl2FN4/c1-3-8(2)20-15-13(14(17)21-11(7-19)22-15)12-9(16)5-4-6-10(12)18/h4-6,8H,3H2,1-2H3,(H,20,21,22)
InChIKeyMBSDPRFGHXLVDA-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.67
Rot. Bonds4

About 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile

4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile (PubChem CID 86612849) has the molecular formula C15H13Cl2FN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile
PubChem CID86612849
Molecular FormulaC15H13Cl2FN4
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile
SMILESCCC(C)Nc1nc(C#N)nc(Cl)c1-c1c(F)cccc1Cl
InChIInChI=1S/C15H13Cl2FN4/c1-3-8(2)20-15-13(14(17)21-11(7-19)22-15)12-9(16)5-4-6-10(12)18/h4-6,8H,3H2,1-2H3,(H,20,21,22)
InChIKeyMBSDPRFGHXLVDA-UHFFFAOYSA-N
XLogP4.67
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-6-chloro-7-(2-chloro-6-fluorophenyl)pyrido[2,3-b]pyrazin-8-amine
CID 59769248
8-chloro-7-(2-chloro-6-fluorophenyl)-N-(1-methoxypropan-2-yl)pyrido[2,3-b]pyrazin-6-amine
CID 58706282
1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one
CID 25145602
5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile
CID 68793357
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine
CID 141126143
3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54979600
N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24967732
5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 87732562
5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile
CID 6414800
N-[4-(butan-2-ylamino)phenyl]-2-chloro-6-fluorobenzamide
CID 112980490
2-(butan-2-ylamino)-2-(2,6-dichlorophenyl)acetonitrile
CID 61023871

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile (CID 86612849) is 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile is CCC(C)Nc1nc(C#N)nc(Cl)c1-c1c(F)cccc1Cl.
What is the InChIKey of 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile?
The InChIKey is MBSDPRFGHXLVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN4/c1-3-8(2)20-15-13(14(17)21-11(7-19)22-15)12-9(16)5-4-6-10(12)18/h4-6,8H,3H2,1-2H3,(H,20,21,22).
What are the key properties of 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile?
4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile has a molecular weight of 339.20 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 86612849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).