5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide

C12H18N4O3 — CID 136559916

IUPAC5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide
SMILESCC1CCOCCN1C(=O)Nc1cc(=O)n(C)cn1
InChIInChI=1S/C12H18N4O3/c1-9-3-5-19-6-4-16(9)12(18)14-10-7-11(17)15(2)8-13-10/h7-9H,3-6H2,1-2H3,(H,14,18)
InChIKeyQVGSSWAFRLQAQS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.42
Rot. Bonds1

About 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide

5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide (PubChem CID 136559916) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide
PubChem CID136559916
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide
SMILESCC1CCOCCN1C(=O)Nc1cc(=O)n(C)cn1
InChIInChI=1S/C12H18N4O3/c1-9-3-5-19-6-4-16(9)12(18)14-10-7-11(17)15(2)8-13-10/h7-9H,3-6H2,1-2H3,(H,14,18)
InChIKeyQVGSSWAFRLQAQS-UHFFFAOYSA-N
XLogP0.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-6-(cyclopropylamino)-3-(2-ethoxyethyl)pyrimidin-4-one
CID 23525154
4-(1,4-oxazepan-4-yl)-1H-pyrimidin-6-one
CID 136957839
4-[2-(2-aminoethoxy)ethyl-propan-2-ylamino]-1H-pyrimidin-6-one
CID 137005097

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide (CID 136559916) is 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide is CC1CCOCCN1C(=O)Nc1cc(=O)n(C)cn1.
What is the InChIKey of 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide?
The InChIKey is QVGSSWAFRLQAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9-3-5-19-6-4-16(9)12(18)14-10-7-11(17)15(2)8-13-10/h7-9H,3-6H2,1-2H3,(H,14,18).
What are the key properties of 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide?
5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(1-methyl-6-oxopyrimidin-4-yl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 136559916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).