4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile

C18H12N4O2 — CID 22220610

IUPAC4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12N4O2/c19-9-13-16(12-6-7-14-15(8-12)24-10-23-14)21-18(22-17(13)20)11-4-2-1-3-5-11/h1-8H,10H2,(H2,20,21,22)
InChIKeyPKLPFRFGIRKENP-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.99
Rot. Bonds2

About 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile

4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile (PubChem CID 22220610) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile
PubChem CID22220610
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Name4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12N4O2/c19-9-13-16(12-6-7-14-15(8-12)24-10-23-14)21-18(22-17(13)20)11-4-2-1-3-5-11/h1-8H,10H2,(H2,20,21,22)
InChIKeyPKLPFRFGIRKENP-UHFFFAOYSA-N
XLogP2.99
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
4-(3,4-Dimethoxyphenyl)-2-hydrazino-6-phenylpyrimidine
CID 869765
4-(1,3-Benzodioxol-5-yl)-2-methylpyrimidine
CID 1477776
2-Amino-4-(1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
CID 700373
5-(2H-1,3-benzodioxol-5-yl)-6-{2-[4-(dimethylamino)phenyl]ethynyl}pyrimidin-4-amine
CID 23646788
5-(aminomethyl)-6-(2H-1,3-benzodioxol-5-yl)-2-phenylpyrimidin-4-amine
CID 10286494
2-Amino-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626065
4-(1,3-Benzodioxol-5-yl)-2-phenylpyrimidine
CID 1477775
2-Chloro-4-(3,4-dimethoxyphenyl)-6-phenylpyrimidine
CID 2058821
5-(1,3-Benzodioxol-5-yl)-4-methyl-2-pyrimidinamine
CID 3346017
4-(3,4-Dimethoxyphenyl)-2-methoxy-6-phenylpyrimidine
CID 629427
4-(3,4-Dimethoxyphenyl)-6-phenyl-2-(1-pyrrolidinyl)pyrimidine
CID 630454

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile (CID 22220610) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile is N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is PKLPFRFGIRKENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2/c19-9-13-16(12-6-7-14-15(8-12)24-10-23-14)21-18(22-17(13)20)11-4-2-1-3-5-11/h1-8H,10H2,(H2,20,21,22).
What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile?
4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 316.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 22220610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).