N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide

C22H25N7O3 — CID 137259087

IUPACN'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)C(=O)NCc3nnc4n3CCCCC4)c2)n1
InChIInChI=1S/C22H25N7O3/c1-2-15-12-19(30)26-20(24-15)14-7-6-8-16(11-14)25-22(32)21(31)23-13-18-28-27-17-9-4-3-5-10-29(17)18/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,23,31)(H,25,32)(H,24,26,30)
InChIKeyAMPPBOVABCNGKW-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.57
Rot. Bonds5

About N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide

N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide (PubChem CID 137259087) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide
PubChem CID137259087
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)C(=O)NCc3nnc4n3CCCCC4)c2)n1
InChIInChI=1S/C22H25N7O3/c1-2-15-12-19(30)26-20(24-15)14-7-6-8-16(11-14)25-22(32)21(31)23-13-18-28-27-17-9-4-3-5-10-29(17)18/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,23,31)(H,25,32)(H,24,26,30)
InChIKeyAMPPBOVABCNGKW-UHFFFAOYSA-N
XLogP1.57
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide with MolForge

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Related Compounds

1-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 137094564
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide
CID 136963161
(2R)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 135996421
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 137094562
1-(1,2-dimethylpiperidin-3-yl)-3-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]urea
CID 167784485
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
1-[3-(3,4-dichlorophenyl)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71889557
1-[3-[(S)-methylsulfinyl]phenyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97214594
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 155946122
(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
CID 137125165

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide?
The IUPAC name of N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide (CID 137259087) is N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C(=O)NCc3nnc4n3CCCCC4)c2)n1.
What is the InChIKey of N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide?
The InChIKey is AMPPBOVABCNGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-2-15-12-19(30)26-20(24-15)14-7-6-8-16(11-14)25-22(32)21(31)23-13-18-28-27-17-9-4-3-5-10-29(17)18/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,23,31)(H,25,32)(H,24,26,30).
What are the key properties of N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide?
N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide has a molecular weight of 435.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxamide is sourced from PubChem (CID 137259087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).