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

C14H13N5O3 — CID 71123341

IUPAC6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
SMILESNc1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)ncn1
InChIInChI=1S/C14H13N5O3/c15-12-4-10(17-7-18-12)14(21)16-5-8-1-2-11-9(3-8)19-13(20)6-22-11/h1-4,7H,5-6H2,(H,16,21)(H,19,20)(H2,15,17,18)
InChIKeyPGELRFZIMJQURA-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.32
Rot. Bonds3

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

6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide (PubChem CID 71123341) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
PubChem CID71123341
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
SMILESNc1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)ncn1
InChIInChI=1S/C14H13N5O3/c15-12-4-10(17-7-18-12)14(21)16-5-8-1-2-11-9(3-8)19-13(20)6-22-11/h1-4,7H,5-6H2,(H,16,21)(H,19,20)(H2,15,17,18)
InChIKeyPGELRFZIMJQURA-UHFFFAOYSA-N
XLogP0.32
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123401
2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91363917
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]quinoxaline-6-carboxamide
CID 59802654
4-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyridine-3-carboxamide
CID 59802783
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
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
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
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
CID 71123224
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
6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110746339

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide (CID 71123341) is 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide is Nc1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)ncn1.
What is the InChIKey of 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The InChIKey is PGELRFZIMJQURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c15-12-4-10(17-7-18-12)14(21)16-5-8-1-2-11-9(3-8)19-13(20)6-22-11/h1-4,7H,5-6H2,(H,16,21)(H,19,20)(H2,15,17,18).
What are the key properties of 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide has a molecular weight of 299.29 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71123341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).