5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione

C17H26N4O3 — CID 56880031

IUPAC5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(Cc2c[nH]c(=O)[nH]c2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C17H26N4O3/c1-11(2)14-10-20(9-13-7-18-17(24)19-16(13)23)6-5-15(22)21(14)8-12-3-4-12/h7,11-12,14H,3-6,8-10H2,1-2H3,(H2,18,19,23,24)
InChIKeyNGLUWGFOJNPNMD-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.53
Rot. Bonds5

About 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione

5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 56880031) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID56880031
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(Cc2c[nH]c(=O)[nH]c2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C17H26N4O3/c1-11(2)14-10-20(9-13-7-18-17(24)19-16(13)23)6-5-15(22)21(14)8-12-3-4-12/h7,11-12,14H,3-6,8-10H2,1-2H3,(H2,18,19,23,24)
InChIKeyNGLUWGFOJNPNMD-UHFFFAOYSA-N
XLogP0.53
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 56880031) is 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione is CC(C)C1CN(Cc2c[nH]c(=O)[nH]c2=O)CCC(=O)N1CC1CC1.
What is the InChIKey of 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is NGLUWGFOJNPNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-11(2)14-10-20(9-13-7-18-17(24)19-16(13)23)6-5-15(22)21(14)8-12-3-4-12/h7,11-12,14H,3-6,8-10H2,1-2H3,(H2,18,19,23,24).
What are the key properties of 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione?
5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 334.42 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56880031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).