2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C23H37N5O — CID 67176003

IUPAC2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(NCCC3CCCCC3)ncc21
InChIInChI=1S/C23H37N5O/c1-23(2)16-28(18-11-7-8-12-18)20-19(27(3)21(23)29)15-25-22(26-20)24-14-13-17-9-5-4-6-10-17/h15,17-18H,4-14,16H2,1-3H3,(H,24,25,26)
InChIKeyBNBUMNJIHKABJM-UHFFFAOYSA-N
MW399.58 g/mol
LogP4.61
Rot. Bonds5

About 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 67176003) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID67176003
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(NCCC3CCCCC3)ncc21
InChIInChI=1S/C23H37N5O/c1-23(2)16-28(18-11-7-8-12-18)20-19(27(3)21(23)29)15-25-22(26-20)24-14-13-17-9-5-4-6-10-17/h15,17-18H,4-14,16H2,1-3H3,(H,24,25,26)
InChIKeyBNBUMNJIHKABJM-UHFFFAOYSA-N
XLogP4.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 67176003) is 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(NCCC3CCCCC3)ncc21.
What is the InChIKey of 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is BNBUMNJIHKABJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-23(2)16-28(18-11-7-8-12-18)20-19(27(3)21(23)29)15-25-22(26-20)24-14-13-17-9-5-4-6-10-17/h15,17-18H,4-14,16H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 399.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 67176003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).