(3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C29H24N6O7 — CID 143759993

IUPAC(3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(=O)Nc1cccc(OCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccc4c(n3)NC(=O)CO4)NC(=O)N2)c1
InChIInChI=1S/C29H24N6O7/c1-16(36)31-19-6-3-7-20(11-19)40-14-22-25(28(38)42-13-18-5-2-4-17(10-18)12-30)26(35-29(39)33-22)21-8-9-23-27(32-21)34-24(37)15-41-23/h2-11,26H,13-15H2,1H3,(H,31,36)(H,32,34,37)(H2,33,35,39)
InChIKeyFDTHIULPZXAYKF-UHFFFAOYSA-N
MW568.55 g/mol
LogP2.67
Rot. Bonds8

About (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 143759993) has the molecular formula C29H24N6O7 and a molecular weight of 568.55 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID143759993
Molecular FormulaC29H24N6O7
Molecular Weight568.55 g/mol
Exact Mass568.17
IUPAC Name(3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(=O)Nc1cccc(OCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccc4c(n3)NC(=O)CO4)NC(=O)N2)c1
InChIInChI=1S/C29H24N6O7/c1-16(36)31-19-6-3-7-20(11-19)40-14-22-25(28(38)42-13-18-5-2-4-17(10-18)12-30)26(35-29(39)33-22)21-8-9-23-27(32-21)34-24(37)15-41-23/h2-11,26H,13-15H2,1H3,(H,31,36)(H,32,34,37)(H2,33,35,39)
InChIKeyFDTHIULPZXAYKF-UHFFFAOYSA-N
XLogP2.67
TPSA180.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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(3-cyanophenyl)methyl 4-[(3-acetamidophenoxy)methyl]-2-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
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ethyl (4R)-6-[(3-acetamidobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
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N-[3-[(3-cyanophenyl)methoxy]phenyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
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(3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143760024

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 143759993) is (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC(=O)Nc1cccc(OCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccc4c(n3)NC(=O)CO4)NC(=O)N2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FDTHIULPZXAYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O7/c1-16(36)31-19-6-3-7-20(11-19)40-14-22-25(28(38)42-13-18-5-2-4-17(10-18)12-30)26(35-29(39)33-22)21-8-9-23-27(32-21)34-24(37)15-41-23/h2-11,26H,13-15H2,1H3,(H,31,36)(H,32,34,37)(H2,33,35,39).
What are the key properties of (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 568.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143759993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).