1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile

C17H19N5O3S — CID 60521503

IUPAC1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile
SMILESCn1c(N2CCCN(C(=O)c3ccsc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N5O3S/c1-19-14(13(10-18)16(24)20(2)17(19)25)21-5-3-6-22(8-7-21)15(23)12-4-9-26-11-12/h4,9,11H,3,5-8H2,1-2H3
InChIKeyLPDADUDQEFOLKF-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.37
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile (PubChem CID 60521503) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile
PubChem CID60521503
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile
SMILESCn1c(N2CCCN(C(=O)c3ccsc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N5O3S/c1-19-14(13(10-18)16(24)20(2)17(19)25)21-5-3-6-22(8-7-21)15(23)12-4-9-26-11-12/h4,9,11H,3,5-8H2,1-2H3
InChIKeyLPDADUDQEFOLKF-UHFFFAOYSA-N
XLogP0.37
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile
CID 56797238
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 55485224
1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 17449906
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone
CID 60521453
[4-(2-methylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 18111082
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
CID 60521376
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile (CID 60521503) is 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile is Cn1c(N2CCCN(C(=O)c3ccsc3)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is LPDADUDQEFOLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-19-14(13(10-18)16(24)20(2)17(19)25)21-5-3-6-22(8-7-21)15(23)12-4-9-26-11-12/h4,9,11H,3,5-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 373.44 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 60521503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).