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

C15H21N3O — CID 97415748

IUPAC2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1nc(C)c2c(n1)CCN(C(=O)CC1CC1)CC2
InChIInChI=1S/C15H21N3O/c1-10-13-5-7-18(15(19)9-12-3-4-12)8-6-14(13)17-11(2)16-10/h12H,3-9H2,1-2H3
InChIKeyJKDGNYBQJAYTCO-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.82
Rot. Bonds2

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

2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 97415748) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID97415748
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1nc(C)c2c(n1)CCN(C(=O)CC1CC1)CC2
InChIInChI=1S/C15H21N3O/c1-10-13-5-7-18(15(19)9-12-3-4-12)8-6-14(13)17-11(2)16-10/h12H,3-9H2,1-2H3
InChIKeyJKDGNYBQJAYTCO-UHFFFAOYSA-N
XLogP1.82
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 97415748) is 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is Cc1nc(C)c2c(n1)CCN(C(=O)CC1CC1)CC2.
What is the InChIKey of 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is JKDGNYBQJAYTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10-13-5-7-18(15(19)9-12-3-4-12)8-6-14(13)17-11(2)16-10/h12H,3-9H2,1-2H3.
What are the key properties of 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 259.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 97415748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).