4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one

C17H26N4O2 — CID 56864854

IUPAC4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCOc1ccnc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1
InChIInChI=1S/C17H26N4O2/c1-12(2)14-11-20(17-18-8-6-15(19-17)23-3)9-7-16(22)21(14)10-13-4-5-13/h6,8,12-14H,4-5,7,9-11H2,1-3H3
InChIKeyHHTZYOFEYWRJNC-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.96
Rot. Bonds5

About 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56864854) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56864854
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCOc1ccnc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1
InChIInChI=1S/C17H26N4O2/c1-12(2)14-11-20(17-18-8-6-15(19-17)23-3)9-7-16(22)21(14)10-13-4-5-13/h6,8,12-14H,4-5,7,9-11H2,1-3H3
InChIKeyHHTZYOFEYWRJNC-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95476404
(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775166
4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
CID 56868757
4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56870343
(3R)-4-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95455835
4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 166900843
(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
CID 133128127
(3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95549023
1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one
CID 95557149
2-[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]acetic acid
CID 55104995
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one
CID 95543216
5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 146078034

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56864854) is 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one is COc1ccnc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is HHTZYOFEYWRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12(2)14-11-20(17-18-8-6-15(19-17)23-3)9-7-16(22)21(14)10-13-4-5-13/h6,8,12-14H,4-5,7,9-11H2,1-3H3.
What are the key properties of 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 318.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56864854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).