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

C19H21Cl2N3O4 — CID 54717381

IUPACN-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCCCc1ccc(Cl)c(Cl)c1)c(O)c2=O
InChIInChI=1S/C19H21Cl2N3O4/c1-19(2)18-23-14(15(25)17(27)24(18)8-9-28-19)16(26)22-7-3-4-11-5-6-12(20)13(21)10-11/h5-6,10,25H,3-4,7-9H2,1-2H3,(H,22,26)
InChIKeyXDQOXRCVRNIACY-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.88
Rot. Bonds5

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

N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717381) has the molecular formula C19H21Cl2N3O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717381
Molecular FormulaC19H21Cl2N3O4
Molecular Weight426.30 g/mol
Exact Mass425.09
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCCCc1ccc(Cl)c(Cl)c1)c(O)c2=O
InChIInChI=1S/C19H21Cl2N3O4/c1-19(2)18-23-14(15(25)17(27)24(18)8-9-28-19)16(26)22-7-3-4-11-5-6-12(20)13(21)10-11/h5-6,10,25H,3-4,7-9H2,1-2H3,(H,22,26)
InChIKeyXDQOXRCVRNIACY-UHFFFAOYSA-N
XLogP2.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717381) is N-[3-(3,4-dichlorophenyl)propyl]-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-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCCCc1ccc(Cl)c(Cl)c1)c(O)c2=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is XDQOXRCVRNIACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4/c1-19(2)18-23-14(15(25)17(27)24(18)8-9-28-19)16(26)22-7-3-4-11-5-6-12(20)13(21)10-11/h5-6,10,25H,3-4,7-9H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 426.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).