2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C19H25N5O2 — CID 56916696

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1CCc2ncnc(N3CCCC3)c2CC1
InChIInChI=1S/C19H25N5O2/c1-13-16(14(2)26-22-13)11-18(25)23-9-5-15-17(6-10-23)20-12-21-19(15)24-7-3-4-8-24/h12H,3-11H2,1-2H3
InChIKeyJJOHMGMPYJPBNF-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.85
Rot. Bonds3

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 56916696) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID56916696
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1CCc2ncnc(N3CCCC3)c2CC1
InChIInChI=1S/C19H25N5O2/c1-13-16(14(2)26-22-13)11-18(25)23-9-5-15-17(6-10-23)20-12-21-19(15)24-7-3-4-8-24/h12H,3-11H2,1-2H3
InChIKeyJJOHMGMPYJPBNF-UHFFFAOYSA-N
XLogP1.85
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 56916696) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is Cc1noc(C)c1CC(=O)N1CCc2ncnc(N3CCCC3)c2CC1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is JJOHMGMPYJPBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-13-16(14(2)26-22-13)11-18(25)23-9-5-15-17(6-10-23)20-12-21-19(15)24-7-3-4-8-24/h12H,3-11H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 355.44 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 56916696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).