N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide

C17H17Cl2N3O4 — CID 54717371

IUPACN-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCCC1OCCn2c1nc(C(=O)NCc1ccc(Cl)c(Cl)c1)c(O)c2=O
InChIInChI=1S/C17H17Cl2N3O4/c1-2-12-15-21-13(14(23)17(25)22(15)5-6-26-12)16(24)20-8-9-3-4-10(18)11(19)7-9/h3-4,7,12,23H,2,5-6,8H2,1H3,(H,20,24)
InChIKeyGXAXMJDVQXQXPK-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.67
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717371) has the molecular formula C17H17Cl2N3O4 and a molecular weight of 398.25 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717371
Molecular FormulaC17H17Cl2N3O4
Molecular Weight398.25 g/mol
Exact Mass397.06
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCCC1OCCn2c1nc(C(=O)NCc1ccc(Cl)c(Cl)c1)c(O)c2=O
InChIInChI=1S/C17H17Cl2N3O4/c1-2-12-15-21-13(14(23)17(25)22(15)5-6-26-12)16(24)20-8-9-3-4-10(18)11(19)7-9/h3-4,7,12,23H,2,5-6,8H2,1H3,(H,20,24)
InChIKeyGXAXMJDVQXQXPK-UHFFFAOYSA-N
XLogP2.67
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717371) is N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide is CCC1OCCn2c1nc(C(=O)NCc1ccc(Cl)c(Cl)c1)c(O)c2=O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is GXAXMJDVQXQXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4/c1-2-12-15-21-13(14(23)17(25)22(15)5-6-26-12)16(24)20-8-9-3-4-10(18)11(19)7-9/h3-4,7,12,23H,2,5-6,8H2,1H3,(H,20,24).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 398.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).