N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C17H18ClN3O4 — CID 54717542

IUPACN-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cccc(Cl)c1)c(O)c2=O
InChIInChI=1S/C17H18ClN3O4/c1-17(2)16-20-12(13(22)15(24)21(16)6-7-25-17)14(23)19-9-10-4-3-5-11(18)8-10/h3-5,8,22H,6-7,9H2,1-2H3,(H,19,23)
InChIKeyDTLZPEDUKMZMQD-UHFFFAOYSA-N
MW363.80 g/mol
LogP1.80
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717542) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717542
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC NameN-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cccc(Cl)c1)c(O)c2=O
InChIInChI=1S/C17H18ClN3O4/c1-17(2)16-20-12(13(22)15(24)21(16)6-7-25-17)14(23)19-9-10-4-3-5-11(18)8-10/h3-5,8,22H,6-7,9H2,1-2H3,(H,19,23)
InChIKeyDTLZPEDUKMZMQD-UHFFFAOYSA-N
XLogP1.80
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717542) is N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1cccc(Cl)c1)c(O)c2=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is DTLZPEDUKMZMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-17(2)16-20-12(13(22)15(24)21(16)6-7-25-17)14(23)19-9-10-4-3-5-11(18)8-10/h3-5,8,22H,6-7,9H2,1-2H3,(H,19,23).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 363.80 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).