5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile

C16H15ClN4 — CID 170580287

IUPAC5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(NCC2(c3cccc(Cl)c3)CCC2)cn1
InChIInChI=1S/C16H15ClN4/c17-13-4-1-3-12(7-13)16(5-2-6-16)11-21-14-9-19-15(8-18)20-10-14/h1,3-4,7,9-10,21H,2,5-6,11H2
InChIKeyNVBOBPLARKXXDC-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.54
Rot. Bonds4

About 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile

5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile (PubChem CID 170580287) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile
PubChem CID170580287
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(NCC2(c3cccc(Cl)c3)CCC2)cn1
InChIInChI=1S/C16H15ClN4/c17-13-4-1-3-12(7-13)16(5-2-6-16)11-21-14-9-19-15(8-18)20-10-14/h1,3-4,7,9-10,21H,2,5-6,11H2
InChIKeyNVBOBPLARKXXDC-UHFFFAOYSA-N
XLogP3.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloroanilino)methyl]cyclobutan-1-ol
CID 131701731
N-[[1-(3-chlorophenyl)cyclobutyl]methyl]-2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)acetamide
CID 170581210
N-[[2-(3-chlorophenyl)spiro[3.4]octan-2-yl]methyl]-2-methylpropan-2-amine
CID 65002677
N-[[2-(3-chlorophenyl)spiro[3.3]heptan-2-yl]methyl]cyclopropanamine
CID 65009010
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62595127
(2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15611199
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-6-methylpyridin-2-amine
CID 133482369
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-cyclopentyl-2-methylguanidine
CID 111771280
[4-[[4-(3-chlorophenyl)oxan-4-yl]methylamino]-3-pyridinyl]methanol
CID 154784297
(3R,5R)-5-(aminomethyl)-1-[6-[[1-(3-chlorophenyl)cyclopropyl]methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 146111614
(2R)-2-amino-N-[[1-(3-chlorophenyl)cyclopentyl]methyl]propanamide;hydrochloride
CID 119303910

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile (CID 170580287) is 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile is N#Cc1ncc(NCC2(c3cccc(Cl)c3)CCC2)cn1.
What is the InChIKey of 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile?
The InChIKey is NVBOBPLARKXXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c17-13-4-1-3-12(7-13)16(5-2-6-16)11-21-14-9-19-15(8-18)20-10-14/h1,3-4,7,9-10,21H,2,5-6,11H2.
What are the key properties of 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile?
5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile has a molecular weight of 298.78 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)cyclobutyl]methylamino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 170580287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).