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

C17H17ClFN3O4 — CID 54717390

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1Cl)c(O)c2=O
InChIInChI=1S/C17H17ClFN3O4/c1-17(2)16-21-12(13(23)15(25)22(16)5-6-26-17)14(24)20-8-9-3-4-10(19)7-11(9)18/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24)
InChIKeyRWCACWKLMSUOFC-UHFFFAOYSA-N
MW381.79 g/mol
LogP1.94
Rot. Bonds3

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

N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717390) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717390
Molecular FormulaC17H17ClFN3O4
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1Cl)c(O)c2=O
InChIInChI=1S/C17H17ClFN3O4/c1-17(2)16-21-12(13(23)15(25)22(16)5-6-26-17)14(24)20-8-9-3-4-10(19)7-11(9)18/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24)
InChIKeyRWCACWKLMSUOFC-UHFFFAOYSA-N
XLogP1.94
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717390) is N-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)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)NCc1ccc(F)cc1Cl)c(O)c2=O.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is RWCACWKLMSUOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c1-17(2)16-21-12(13(23)15(25)22(16)5-6-26-17)14(24)20-8-9-3-4-10(19)7-11(9)18/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 381.79 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).