1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile

C15H13N3O — CID 116902410

IUPAC1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile
SMILESCOc1cccc(-c2ccnc(C3(C#N)CC3)n2)c1
InChIInChI=1S/C15H13N3O/c1-19-12-4-2-3-11(9-12)13-5-8-17-14(18-13)15(10-16)6-7-15/h2-5,8-9H,6-7H2,1H3
InChIKeySMTVSZFIADUKPC-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.71
Rot. Bonds3

About 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile

1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile (PubChem CID 116902410) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile
PubChem CID116902410
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile
SMILESCOc1cccc(-c2ccnc(C3(C#N)CC3)n2)c1
InChIInChI=1S/C15H13N3O/c1-19-12-4-2-3-11(9-12)13-5-8-17-14(18-13)15(10-16)6-7-15/h2-5,8-9H,6-7H2,1H3
InChIKeySMTVSZFIADUKPC-UHFFFAOYSA-N
XLogP2.71
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 169408841
2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine
CID 87188008
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 71655715
1-[4-(3-methoxyphenyl)-6-methylpyrimidin-2-yl]cyclopropan-1-amine
CID 116896700
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110
3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile
CID 845058
1-[4-(3-methylphenyl)pyrimidin-2-yl]cyclopropan-1-amine
CID 116903584
2-(3-methoxyphenyl)-6-prop-1-ynylpyridine
CID 66878671
1-[3-(3-ethoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 169409151
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
6-(3-methoxyphenyl)-2-(propan-2-ylamino)pyridine-3-carbonitrile
CID 82123088
2-(dimethylamino)-6-(3-methoxyphenyl)pyrimidine-4-carbonitrile
CID 39356939

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile (CID 116902410) is 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile is COc1cccc(-c2ccnc(C3(C#N)CC3)n2)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is SMTVSZFIADUKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-19-12-4-2-3-11(9-12)13-5-8-17-14(18-13)15(10-16)6-7-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile?
1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116902410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).