6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione

C16H24N4O3 — CID 54613122

IUPAC6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione
SMILESCOc1nc2c(c(=O)n1C)CN(C1CCCCC1)C(=O)C(C)N2
InChIInChI=1S/C16H24N4O3/c1-10-14(21)20(11-7-5-4-6-8-11)9-12-13(17-10)18-16(23-3)19(2)15(12)22/h10-11,17H,4-9H2,1-3H3
InChIKeyQSXGASXDPBKTFJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.26
Rot. Bonds2

About 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione

6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione (PubChem CID 54613122) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione.

Molecular Properties

Compound Name6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione
PubChem CID54613122
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione
SMILESCOc1nc2c(c(=O)n1C)CN(C1CCCCC1)C(=O)C(C)N2
InChIInChI=1S/C16H24N4O3/c1-10-14(21)20(11-7-5-4-6-8-11)9-12-13(17-10)18-16(23-3)19(2)15(12)22/h10-11,17H,4-9H2,1-3H3
InChIKeyQSXGASXDPBKTFJ-UHFFFAOYSA-N
XLogP1.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione?
The IUPAC name of 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione (CID 54613122) is 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione.
What is the SMILES notation for 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione?
The canonical SMILES for 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione is COc1nc2c(c(=O)n1C)CN(C1CCCCC1)C(=O)C(C)N2.
What is the InChIKey of 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione?
The InChIKey is QSXGASXDPBKTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-10-14(21)20(11-7-5-4-6-8-11)9-12-13(17-10)18-16(23-3)19(2)15(12)22/h10-11,17H,4-9H2,1-3H3.
What are the key properties of 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione?
6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione has a molecular weight of 320.39 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-2-methoxy-3,8-dimethyl-8,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4,7-dione is sourced from PubChem (CID 54613122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).