4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H17ClN4O2 — CID 133286573

IUPAC4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC2(c3ccc(Cl)cc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17ClN4O2/c1-21-14(13(9-19)15(23)22(2)16(21)24)20-10-17(7-8-17)11-3-5-12(18)6-4-11/h3-6,20H,7-8,10H2,1-2H3
InChIKeyOLJSQNAMSPKUIC-UHFFFAOYSA-N
MW344.80 g/mol
LogP1.75
Rot. Bonds4

About 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133286573) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133286573
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC2(c3ccc(Cl)cc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17ClN4O2/c1-21-14(13(9-19)15(23)22(2)16(21)24)20-10-17(7-8-17)11-3-5-12(18)6-4-11/h3-6,20H,7-8,10H2,1-2H3
InChIKeyOLJSQNAMSPKUIC-UHFFFAOYSA-N
XLogP1.75
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133286573) is 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NCC2(c3ccc(Cl)cc3)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is OLJSQNAMSPKUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-21-14(13(9-19)15(23)22(2)16(21)24)20-10-17(7-8-17)11-3-5-12(18)6-4-11/h3-6,20H,7-8,10H2,1-2H3.
What are the key properties of 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 344.80 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133286573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).