(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C18H17N5O2 — CID 97404823

IUPAC(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1oncc1C(=O)N1CCc2ncnc(-c3cccnc3)c2CC1
InChIInChI=1S/C18H17N5O2/c1-12-15(10-22-25-12)18(24)23-7-4-14-16(5-8-23)20-11-21-17(14)13-3-2-6-19-9-13/h2-3,6,9-11H,4-5,7-8H2,1H3
InChIKeyOCOHAFKVHJWZCE-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.08
Rot. Bonds2

About (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 97404823) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID97404823
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1oncc1C(=O)N1CCc2ncnc(-c3cccnc3)c2CC1
InChIInChI=1S/C18H17N5O2/c1-12-15(10-22-25-12)18(24)23-7-4-14-16(5-8-23)20-11-21-17(14)13-3-2-6-19-9-13/h2-3,6,9-11H,4-5,7-8H2,1H3
InChIKeyOCOHAFKVHJWZCE-UHFFFAOYSA-N
XLogP2.08
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462066
(3-chloro-2-methylphenyl)-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696916
N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97413494
7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155863297
3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 131696941
2-(1-hydroxycyclobutyl)-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 131697267
(4-hydroxyiminopiperidin-1-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 24702028
3-(2-fluorophenyl)-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 131697311
1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one
CID 131690067
1-methyl-6-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)pyridin-2-one
CID 155870665
[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 124788089

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 97404823) is (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is Cc1oncc1C(=O)N1CCc2ncnc(-c3cccnc3)c2CC1.
What is the InChIKey of (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is OCOHAFKVHJWZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-15(10-22-25-12)18(24)23-7-4-14-16(5-8-23)20-11-21-17(14)13-3-2-6-19-9-13/h2-3,6,9-11H,4-5,7-8H2,1H3.
What are the key properties of (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 335.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 97404823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).