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

C18H18N6O2 — CID 56903682

IUPAC1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccon1)N1CCc2ncnc(NCc3cccnc3)c2CC1
InChIInChI=1S/C18H18N6O2/c25-18(16-5-9-26-23-16)24-7-3-14-15(4-8-24)21-12-22-17(14)20-11-13-2-1-6-19-10-13/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,21,22)
InChIKeyROGOXPJTYACDNM-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.71
Rot. Bonds4

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

1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 56903682) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID56903682
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccon1)N1CCc2ncnc(NCc3cccnc3)c2CC1
InChIInChI=1S/C18H18N6O2/c25-18(16-5-9-26-23-16)24-7-3-14-15(4-8-24)21-12-22-17(14)20-11-13-2-1-6-19-10-13/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,21,22)
InChIKeyROGOXPJTYACDNM-UHFFFAOYSA-N
XLogP1.71
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56916558
[4-(2-piperidin-1-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 56868340
1-[4-[6-(pyridin-3-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346006
1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone
CID 95862307
N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 56900440
1-[2-pyridin-2-yl-4-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56867541
(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307181
(4-methylpiperazin-1-yl)-[4-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109208075
(4-methylpiperazin-1-yl)-[5-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109186273
[4-[2-[(3S)-oxan-3-yl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 95551667
[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 56917422
(4-methylpiperidin-1-yl)-[4-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109205096

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 56903682) is 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is O=C(c1ccon1)N1CCc2ncnc(NCc3cccnc3)c2CC1.
What is the InChIKey of 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is ROGOXPJTYACDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c25-18(16-5-9-26-23-16)24-7-3-14-15(4-8-24)21-12-22-17(14)20-11-13-2-1-6-19-10-13/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,21,22).
What are the key properties of 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 350.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 56903682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).