4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile

C17H17ClN4 — CID 133421854

IUPAC4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile
SMILESN#CCCC(Nc1cc(Cl)nc(C2CC2)n1)c1ccccc1
InChIInChI=1S/C17H17ClN4/c18-15-11-16(22-17(21-15)13-8-9-13)20-14(7-4-10-19)12-5-2-1-3-6-12/h1-3,5-6,11,13-14H,4,7-9H2,(H,20,21,22)
InChIKeyXUTRELIVWQAREK-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.46
Rot. Bonds6

About 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile

4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile (PubChem CID 133421854) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile
PubChem CID133421854
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile
SMILESN#CCCC(Nc1cc(Cl)nc(C2CC2)n1)c1ccccc1
InChIInChI=1S/C17H17ClN4/c18-15-11-16(22-17(21-15)13-8-9-13)20-14(7-4-10-19)12-5-2-1-3-6-12/h1-3,5-6,11,13-14H,4,7-9H2,(H,20,21,22)
InChIKeyXUTRELIVWQAREK-UHFFFAOYSA-N
XLogP4.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Pyrimidinamine, 6-chloro-2-methyl-N-(phenylmethyl)-5-(2-propenyl)-
CID 854382
N-benzyl-6-chloropyrimidin-4-amine
CID 3771857
4-N,6-N-dimethyl-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4,6-triamine
CID 155511596
N~4~-benzyl-6-chloro-N~4~-methyl-2,4-pyrimidinediamine
CID 1481936
1-(4-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44523242
4-[[4-(2-Cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 10025306
N4-benzyl-N6,2-dicyclopropyl-5-methylpyrimidine-4,6-diamine
CID 44409797
N4-(2,6-difluorobenzyl)-N6,2-dicyclopropyl-5-methylpyrimidine-4,6-diamine
CID 44409976
4-Benzyl-2,6-diisobutylamino-pyrimidine
CID 25130896
N4-benzyl-N6,2-dicyclopropyl-N4,5-dimethylpyrimidine-4,6-diamine
CID 44409744
6-(azepan-1-yl)-2-benzyl-N-cyclopropyl-5-methylpyrimidin-4-amine
CID 44409963
1-(3-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44532417

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile?
The IUPAC name of 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile (CID 133421854) is 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile.
What is the SMILES notation for 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile?
The canonical SMILES for 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile is N#CCCC(Nc1cc(Cl)nc(C2CC2)n1)c1ccccc1.
What is the InChIKey of 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile?
The InChIKey is XUTRELIVWQAREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c18-15-11-16(22-17(21-15)13-8-9-13)20-14(7-4-10-19)12-5-2-1-3-6-12/h1-3,5-6,11,13-14H,4,7-9H2,(H,20,21,22).
What are the key properties of 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile?
4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile has a molecular weight of 312.80 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-4-phenylbutanenitrile is sourced from PubChem (CID 133421854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).