5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione

C11H18N4O2 — CID 71777890

IUPAC5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CN1CCCNCC1
InChIInChI=1S/C11H18N4O2/c1-8-9(10(16)14-11(17)13-8)7-15-5-2-3-12-4-6-15/h12H,2-7H2,1H3,(H2,13,14,16,17)
InChIKeyXJEHITCGSRPPFD-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.83
Rot. Bonds2

About 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione

5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 71777890) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID71777890
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CN1CCCNCC1
InChIInChI=1S/C11H18N4O2/c1-8-9(10(16)14-11(17)13-8)7-15-5-2-3-12-4-6-15/h12H,2-7H2,1H3,(H2,13,14,16,17)
InChIKeyXJEHITCGSRPPFD-UHFFFAOYSA-N
XLogP-0.83
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione (CID 71777890) is 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1CN1CCCNCC1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is XJEHITCGSRPPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8-9(10(16)14-11(17)13-8)7-15-5-2-3-12-4-6-15/h12H,2-7H2,1H3,(H2,13,14,16,17).
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione?
5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 238.29 g/mol, XLogP of -0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 71777890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).