(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C18H15ClN6O5 — CID 135729889

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)n(C)c1=O
InChIInChI=1S/C18H15ClN6O5/c1-23-15-14(17(28)24(2)18(23)29)25(8-20-15)6-13(26)30-7-12-21-11-5-9(19)3-4-10(11)16(27)22-12/h3-5,8H,6-7H2,1-2H3,(H,21,22,27)
InChIKeyGDWKBUNXQWCWLY-UHFFFAOYSA-N
MW430.81 g/mol
LogP0.07
Rot. Bonds4

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 135729889) has the molecular formula C18H15ClN6O5 and a molecular weight of 430.81 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID135729889
Molecular FormulaC18H15ClN6O5
Molecular Weight430.81 g/mol
Exact Mass430.08
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)n(C)c1=O
InChIInChI=1S/C18H15ClN6O5/c1-23-15-14(17(28)24(2)18(23)29)25(8-20-15)6-13(26)30-7-12-21-11-5-9(19)3-4-10(11)16(27)22-12/h3-5,8H,6-7H2,1-2H3,(H,21,22,27)
InChIKeyGDWKBUNXQWCWLY-UHFFFAOYSA-N
XLogP0.07
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 135729976
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 135729992
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3887278
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4261016
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
CID 4010068
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26524655
(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9360657
N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26921561

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 135729889) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)n(C)c1=O.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is GDWKBUNXQWCWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O5/c1-23-15-14(17(28)24(2)18(23)29)25(8-20-15)6-13(26)30-7-12-21-11-5-9(19)3-4-10(11)16(27)22-12/h3-5,8H,6-7H2,1-2H3,(H,21,22,27).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 430.81 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 135729889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).