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

C19H19N5O2 — CID 97404919

IUPAC[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
SMILESCc1ccc(Nc2ncnc3c2CCN(C(=O)c2ccno2)CC3)cc1
InChIInChI=1S/C19H19N5O2/c1-13-2-4-14(5-3-13)23-18-15-7-10-24(11-8-16(15)20-12-21-18)19(25)17-6-9-22-26-17/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21,23)
InChIKeyOFXGIUQTHHVSIR-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.76
Rot. Bonds3

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

[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 97404919) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID97404919
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
SMILESCc1ccc(Nc2ncnc3c2CCN(C(=O)c2ccno2)CC3)cc1
InChIInChI=1S/C19H19N5O2/c1-13-2-4-14(5-3-13)23-18-15-7-10-24(11-8-16(15)20-12-21-18)19(25)17-6-9-22-26-17/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21,23)
InChIKeyOFXGIUQTHHVSIR-UHFFFAOYSA-N
XLogP2.76
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
CID 97410102
(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 97413499
furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56916558
2-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 62317773
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
CID 131684759
(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122344738
4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-fluorobenzoic acid
CID 107793480
2-fluoro-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)benzoic acid
CID 107793542
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131684742
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109310523
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone (CID 97404919) is [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone is Cc1ccc(Nc2ncnc3c2CCN(C(=O)c2ccno2)CC3)cc1.
What is the InChIKey of [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is OFXGIUQTHHVSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-13-2-4-14(5-3-13)23-18-15-7-10-24(11-8-16(15)20-12-21-18)19(25)17-6-9-22-26-17/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21,23).
What are the key properties of [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone?
[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 349.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 97404919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).