1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one

C13H18N4O3 — CID 63002985

IUPAC1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H18N4O3/c1-8-10(9(2)16-13(20)15-8)7-12(19)17-5-3-11(18)14-4-6-17/h3-7H2,1-2H3,(H,14,18)(H,15,16,20)
InChIKeyRXONYPLVJWYOGY-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.72
Rot. Bonds2

About 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one

1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one (PubChem CID 63002985) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one
PubChem CID63002985
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H18N4O3/c1-8-10(9(2)16-13(20)15-8)7-12(19)17-5-3-11(18)14-4-6-17/h3-7H2,1-2H3,(H,14,18)(H,15,16,20)
InChIKeyRXONYPLVJWYOGY-UHFFFAOYSA-N
XLogP-0.72
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-2-one
CID 60692369
4,6-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrimidin-2-one
CID 60692290
4,6-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrimidin-2-one
CID 60675896
5-[2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 106837071
6-methyl-5-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]-1H-pyrimidine-2,4-dione
CID 62045733
5-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 114680293
5-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102958620
(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137558
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 62045570
5-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102784992
5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 9406447
ethyl 2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetate
CID 7063845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one (CID 63002985) is 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one is Cc1nc(=O)[nH]c(C)c1CC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one?
The InChIKey is RXONYPLVJWYOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8-10(9(2)16-13(20)15-8)7-12(19)17-5-3-11(18)14-4-6-17/h3-7H2,1-2H3,(H,14,18)(H,15,16,20).
What are the key properties of 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one?
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one has a molecular weight of 278.31 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63002985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).