1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile

C15H21N5O3 — CID 56797238

IUPAC1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile
SMILESCCC(=O)N1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C15H21N5O3/c1-4-12(21)19-6-5-7-20(9-8-19)13-11(10-16)14(22)18(3)15(23)17(13)2/h4-9H2,1-3H3
InChIKeyMOUUNILEQNBUPS-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.60
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile (PubChem CID 56797238) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile
PubChem CID56797238
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile
SMILESCCC(=O)N1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C15H21N5O3/c1-4-12(21)19-6-5-7-20(9-8-19)13-11(10-16)14(22)18(3)15(23)17(13)2/h4-9H2,1-3H3
InChIKeyMOUUNILEQNBUPS-UHFFFAOYSA-N
XLogP-0.60
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile (CID 56797238) is 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile is CCC(=O)N1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is MOUUNILEQNBUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-4-12(21)19-6-5-7-20(9-8-19)13-11(10-16)14(22)18(3)15(23)17(13)2/h4-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 319.37 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 56797238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).