6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

C14H9ClN4O3 — CID 4542579

IUPAC6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
SMILESN#CC1=C(N)Oc2c([nH]c(=O)[nH]c2=O)C1c1ccccc1Cl
InChIInChI=1S/C14H9ClN4O3/c15-8-4-2-1-3-6(8)9-7(5-16)12(17)22-11-10(9)18-14(21)19-13(11)20/h1-4,9H,17H2,(H2,18,19,20,21)
InChIKeyLNBYEAIRIPFLCI-UHFFFAOYSA-N
MW316.70 g/mol
LogP0.93
Rot. Bonds1

About 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 4542579) has the molecular formula C14H9ClN4O3 and a molecular weight of 316.70 g/mol. Its IUPAC name is 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
PubChem CID4542579
Molecular FormulaC14H9ClN4O3
Molecular Weight316.70 g/mol
Exact Mass316.04
IUPAC Name6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
SMILESN#CC1=C(N)Oc2c([nH]c(=O)[nH]c2=O)C1c1ccccc1Cl
InChIInChI=1S/C14H9ClN4O3/c15-8-4-2-1-3-6(8)9-7(5-16)12(17)22-11-10(9)18-14(21)19-13(11)20/h1-4,9H,17H2,(H2,18,19,20,21)
InChIKeyLNBYEAIRIPFLCI-UHFFFAOYSA-N
XLogP0.93
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3400766
7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 7012371
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611974
(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 903650
7-amino-5-(2,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3118435
2-amino-4-(2-chlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 3489090
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 7278319
(4R)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 7278320
(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 827631

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile (CID 4542579) is 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile is N#CC1=C(N)Oc2c([nH]c(=O)[nH]c2=O)C1c1ccccc1Cl.
What is the InChIKey of 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is LNBYEAIRIPFLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3/c15-8-4-2-1-3-6(8)9-7(5-16)12(17)22-11-10(9)18-14(21)19-13(11)20/h1-4,9H,17H2,(H2,18,19,20,21).
What are the key properties of 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile?
6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 316.70 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 4542579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).