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

C24H33N5O2 — CID 67363100

IUPAC9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCN(c1ccc(OC)cc1)c1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C24H33N5O2/c1-6-28(18-11-13-19(31-5)14-12-18)23-25-15-20-21(26-23)29(17-9-7-8-10-17)16-24(2,3)22(30)27(20)4/h11-15,17H,6-10,16H2,1-5H3
InChIKeyYBPFIRQOUKEPED-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.39
Rot. Bonds5

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

9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 67363100) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID67363100
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCN(c1ccc(OC)cc1)c1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C24H33N5O2/c1-6-28(18-11-13-19(31-5)14-12-18)23-25-15-20-21(26-23)29(17-9-7-8-10-17)16-24(2,3)22(30)27(20)4/h11-15,17H,6-10,16H2,1-5H3
InChIKeyYBPFIRQOUKEPED-UHFFFAOYSA-N
XLogP4.39
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 67363100) is 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CCN(c1ccc(OC)cc1)c1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.
What is the InChIKey of 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is YBPFIRQOUKEPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-6-28(18-11-13-19(31-5)14-12-18)23-25-15-20-21(26-23)29(17-9-7-8-10-17)16-24(2,3)22(30)27(20)4/h11-15,17H,6-10,16H2,1-5H3.
What are the key properties of 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 423.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-(N-ethyl-4-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 67363100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).