2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile

C11H14N4O2 — CID 107545460

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile
SMILESCOC1CN(c2nccc(C#N)n2)CC1OC
InChIInChI=1S/C11H14N4O2/c1-16-9-6-15(7-10(9)17-2)11-13-4-3-8(5-12)14-11/h3-4,9-10H,6-7H2,1-2H3
InChIKeyBMFNVXHPXKMBMH-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.20
Rot. Bonds3

About 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile

2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile (PubChem CID 107545460) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile
PubChem CID107545460
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile
SMILESCOC1CN(c2nccc(C#N)n2)CC1OC
InChIInChI=1S/C11H14N4O2/c1-16-9-6-15(7-10(9)17-2)11-13-4-3-8(5-12)14-11/h3-4,9-10H,6-7H2,1-2H3
InChIKeyBMFNVXHPXKMBMH-UHFFFAOYSA-N
XLogP0.20
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107545426
1-(4-cyanopyrimidin-2-yl)azetidine-3-carboxylic acid
CID 107542992
2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
2-(4-ethoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107543802
2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552490
2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163343712
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrimidine-4-carbonitrile
CID 107552715
2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile
CID 114218412
2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile
CID 159566595
2-[3-(fluoromethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 155941665
2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544517
N-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]methanesulfonamide
CID 163354148

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile (CID 107545460) is 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile is COC1CN(c2nccc(C#N)n2)CC1OC.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The InChIKey is BMFNVXHPXKMBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-16-9-6-15(7-10(9)17-2)11-13-4-3-8(5-12)14-11/h3-4,9-10H,6-7H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile?
2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile has a molecular weight of 234.26 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107545460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).