8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile

C18H14N6O3 — CID 46196973

IUPAC8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile
SMILESCc1ccc(C2c3c([nH]c(=O)[nH]c3=O)Nc3[nH]c(N)c(C#N)c(=O)c32)cc1
InChIInChI=1S/C18H14N6O3/c1-7-2-4-8(5-3-7)10-11-13(25)9(6-19)14(20)21-15(11)22-16-12(10)17(26)24-18(27)23-16/h2-5,10H,1H3,(H6,20,21,22,23,24,25,26,27)
InChIKeyLNAQXAVPTIZEDP-UHFFFAOYSA-N
MW362.35 g/mol
LogP0.75
Rot. Bonds1

About 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile

8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile (PubChem CID 46196973) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile.

Molecular Properties

Compound Name8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile
PubChem CID46196973
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile
SMILESCc1ccc(C2c3c([nH]c(=O)[nH]c3=O)Nc3[nH]c(N)c(C#N)c(=O)c32)cc1
InChIInChI=1S/C18H14N6O3/c1-7-2-4-8(5-3-7)10-11-13(25)9(6-19)14(20)21-15(11)22-16-12(10)17(26)24-18(27)23-16/h2-5,10H,1H3,(H6,20,21,22,23,24,25,26,27)
InChIKeyLNAQXAVPTIZEDP-UHFFFAOYSA-N
XLogP0.75
TPSA160.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile?
The IUPAC name of 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile (CID 46196973) is 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile.
What is the SMILES notation for 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile?
The canonical SMILES for 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile is Cc1ccc(C2c3c([nH]c(=O)[nH]c3=O)Nc3[nH]c(N)c(C#N)c(=O)c32)cc1.
What is the InChIKey of 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile?
The InChIKey is LNAQXAVPTIZEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-7-2-4-8(5-3-7)10-11-13(25)9(6-19)14(20)21-15(11)22-16-12(10)17(26)24-18(27)23-16/h2-5,10H,1H3,(H6,20,21,22,23,24,25,26,27).
What are the key properties of 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile?
8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile has a molecular weight of 362.35 g/mol, XLogP of 0.75, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile is sourced from PubChem (CID 46196973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).