N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C27H30N6O6S — CID 4545210

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H30N6O6S/c1-38-14-12-31(22-23(28)33(26(37)30-24(22)35)16-18-8-4-3-5-9-18)21(34)17-40-27-29-20-11-7-6-10-19(20)25(36)32(27)13-15-39-2/h3-11H,12-17,28H2,1-2H3,(H,30,35,37)
InChIKeyQXPCDULLWJBZHR-UHFFFAOYSA-N
MW566.64 g/mol
LogP1.30
Rot. Bonds12

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4545210) has the molecular formula C27H30N6O6S and a molecular weight of 566.64 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4545210
Molecular FormulaC27H30N6O6S
Molecular Weight566.64 g/mol
Exact Mass566.19
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H30N6O6S/c1-38-14-12-31(22-23(28)33(26(37)30-24(22)35)16-18-8-4-3-5-9-18)21(34)17-40-27-29-20-11-7-6-10-19(20)25(36)32(27)13-15-39-2/h3-11H,12-17,28H2,1-2H3,(H,30,35,37)
InChIKeyQXPCDULLWJBZHR-UHFFFAOYSA-N
XLogP1.30
TPSA154.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 3673811
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505834
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2092029
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 27640793
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4793017
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 37195409
ethyl 2-(N-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 3173058
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26120760
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894400

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4545210) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COCCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is QXPCDULLWJBZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6S/c1-38-14-12-31(22-23(28)33(26(37)30-24(22)35)16-18-8-4-3-5-9-18)21(34)17-40-27-29-20-11-7-6-10-19(20)25(36)32(27)13-15-39-2/h3-11H,12-17,28H2,1-2H3,(H,30,35,37).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 566.64 g/mol, XLogP of 1.30, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4545210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).