6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide

C16H14F2N4O3 — CID 71123401

IUPAC6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
SMILESCC(F)(F)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)ncn1
InChIInChI=1S/C16H14F2N4O3/c1-16(17,18)13-5-11(20-8-21-13)15(24)19-6-9-2-3-12-10(4-9)22-14(23)7-25-12/h2-5,8H,6-7H2,1H3,(H,19,24)(H,22,23)
InChIKeyFERMYPGNWHUASY-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.85
Rot. Bonds4

About 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide

6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide (PubChem CID 71123401) has the molecular formula C16H14F2N4O3 and a molecular weight of 348.31 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
PubChem CID71123401
Molecular FormulaC16H14F2N4O3
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
SMILESCC(F)(F)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)ncn1
InChIInChI=1S/C16H14F2N4O3/c1-16(17,18)13-5-11(20-8-21-13)15(24)19-6-9-2-3-12-10(4-9)22-14(23)7-25-12/h2-5,8H,6-7H2,1H3,(H,19,24)(H,22,23)
InChIKeyFERMYPGNWHUASY-UHFFFAOYSA-N
XLogP1.85
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123341
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110746339
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 59802537
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 125498611
7-[3-(hydroxyamino)-3-methylbutanoyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24802572
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801940
7-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 158710592

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide (CID 71123401) is 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide is CC(F)(F)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)ncn1.
What is the InChIKey of 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The InChIKey is FERMYPGNWHUASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O3/c1-16(17,18)13-5-11(20-8-21-13)15(24)19-6-9-2-3-12-10(4-9)22-14(23)7-25-12/h2-5,8H,6-7H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide has a molecular weight of 348.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).