5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione

C17H26N4O3 — CID 56868414

IUPAC5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)c2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C17H26N4O3/c1-11(2)14-10-21(7-3-6-20(14)9-12-4-5-12)16(23)13-8-18-17(24)19-15(13)22/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,18,19,22,24)
InChIKeyXHFDGFBXZDFEGR-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.65
Rot. Bonds4

About 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione

5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 56868414) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID56868414
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)c2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C17H26N4O3/c1-11(2)14-10-21(7-3-6-20(14)9-12-4-5-12)16(23)13-8-18-17(24)19-15(13)22/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,18,19,22,24)
InChIKeyXHFDGFBXZDFEGR-UHFFFAOYSA-N
XLogP0.65
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione 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

1-{3-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione
CID 56880405
5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione
CID 56863154
5-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]ethyl}-3-methylpyrimidine-2,4(1H,3H)-dione
CID 56863628
1-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione
CID 56870854
5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione
CID 56880031
5-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione
CID 56864101
1-[3-[4-(Cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione;methane
CID 158618811
5-[2-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione;methane
CID 161946739
5-[[[2-(Dimethylamino)-3-methylbutyl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 43205583
5-[(1-Cyclopropylethylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 43533218
5-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione
CID 56749235
5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione
CID 56862994

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 56868414) is 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione is CC(C)C1CN(C(=O)c2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1.
What is the InChIKey of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XHFDGFBXZDFEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-11(2)14-10-21(7-3-6-20(14)9-12-4-5-12)16(23)13-8-18-17(24)19-15(13)22/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,18,19,22,24).
What are the key properties of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 334.42 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56868414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).