N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C13H15N5O2 — CID 154864005

IUPACN-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1cc(NC(=O)N2CCc3cncnc3CC2)on1
InChIInChI=1S/C13H15N5O2/c1-9-6-12(20-17-9)16-13(19)18-4-2-10-7-14-8-15-11(10)3-5-18/h6-8H,2-5H2,1H3,(H,16,19)
InChIKeyJKLHHZJEUUGHSQ-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.41
Rot. Bonds1

About N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 154864005) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID154864005
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1cc(NC(=O)N2CCc3cncnc3CC2)on1
InChIInChI=1S/C13H15N5O2/c1-9-6-12(20-17-9)16-13(19)18-4-2-10-7-14-8-15-11(10)3-5-18/h6-8H,2-5H2,1H3,(H,16,19)
InChIKeyJKLHHZJEUUGHSQ-UHFFFAOYSA-N
XLogP1.41
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methyl-1,2-oxazol-5-yl)morpholine-4-carboxamide
CID 115603435
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CID 95301280
N-[1-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]piperidin-4-yl]pyridine-4-carboxamide
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1-methyl-N-(3-methyl-1,2-oxazol-5-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide
CID 154866640
N-(3,4-dichlorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 162377008
2-(2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 56781685
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485
(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid
CID 167919403
N-(3-methyl-1,2-oxazol-5-yl)carbamate
CID 22936595
2,4-dimethyl-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 71877060
N-(3-methyl-1,2-oxazol-5-yl)-2-oxo-2-piperazin-1-ylacetamide
CID 82511012
(E)-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)but-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 154864005) is N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is Cc1cc(NC(=O)N2CCc3cncnc3CC2)on1.
What is the InChIKey of N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is JKLHHZJEUUGHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-9-6-12(20-17-9)16-13(19)18-4-2-10-7-14-8-15-11(10)3-5-18/h6-8H,2-5H2,1H3,(H,16,19).
What are the key properties of N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 273.30 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,2-oxazol-5-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 154864005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).