(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C20H14N4O2 — CID 1203559

IUPAC(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H14N4O2/c21-10-15-16(17-19(25)23-11-24-20(17)26-18(15)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,16H,22H2,(H,23,24,25)/t16-/m0/s1
InChIKeyOCZVBBSIRDUDJH-INIZCTEOSA-N
MW342.36 g/mol
LogP2.66
Rot. Bonds2

About (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 1203559) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID1203559
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H14N4O2/c21-10-15-16(17-19(25)23-11-24-20(17)26-18(15)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,16H,22H2,(H,23,24,25)/t16-/m0/s1
InChIKeyOCZVBBSIRDUDJH-INIZCTEOSA-N
XLogP2.66
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-amino-4-oxo-5-pyridin-4-yl-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 729848
(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062626
7-amino-5-(4-ethoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3154975
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7305624
(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062553
(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 95861285
(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1272776
6-amino-3-(methoxymethyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5144202
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
6-amino-4-(4-phenylphenyl)-3-(4-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3562980
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 1203559) is (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is OCZVBBSIRDUDJH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14N4O2/c21-10-15-16(17-19(25)23-11-24-20(17)26-18(15)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,16H,22H2,(H,23,24,25)/t16-/m0/s1.
What are the key properties of (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 342.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 1203559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).