2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile

C18H15N7O3 — CID 40666097

IUPAC2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESCn1c(=O)c2c(ncn2Cc2nc3ccccc3c(=O)n2CC#N)n(C)c1=O
InChIInChI=1S/C18H15N7O3/c1-22-15-14(17(27)23(2)18(22)28)24(10-20-15)9-13-21-12-6-4-3-5-11(12)16(26)25(13)8-7-19/h3-6,10H,8-9H2,1-2H3
InChIKeyFFFFPJHGTJXJPM-UHFFFAOYSA-N
MW377.36 g/mol
LogP-0.28
Rot. Bonds3

About 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile

2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile (PubChem CID 40666097) has the molecular formula C18H15N7O3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
PubChem CID40666097
Molecular FormulaC18H15N7O3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESCn1c(=O)c2c(ncn2Cc2nc3ccccc3c(=O)n2CC#N)n(C)c1=O
InChIInChI=1S/C18H15N7O3/c1-22-15-14(17(27)23(2)18(22)28)24(10-20-15)9-13-21-12-6-4-3-5-11(12)16(26)25(13)8-7-19/h3-6,10H,8-9H2,1-2H3
InChIKeyFFFFPJHGTJXJPM-UHFFFAOYSA-N
XLogP-0.28
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424286
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
2-[2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 31502094
2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 17445386
2-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-oxoquinazolin-3-yl]acetonitrile
CID 17415962
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 26921692
2-[2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 17449897
2-[4-oxo-2-[[(6R)-2,2,6-trimethylmorpholin-4-yl]methyl]quinazolin-3-yl]acetonitrile
CID 95586162
2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 24591180
7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 86778744
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile (CID 40666097) is 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile is Cn1c(=O)c2c(ncn2Cc2nc3ccccc3c(=O)n2CC#N)n(C)c1=O.
What is the InChIKey of 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The InChIKey is FFFFPJHGTJXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O3/c1-22-15-14(17(27)23(2)18(22)28)24(10-20-15)9-13-21-12-6-4-3-5-11(12)16(26)25(13)8-7-19/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile has a molecular weight of 377.36 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile is sourced from PubChem (CID 40666097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).