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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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).