4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C15H14ClFN4O3 — CID 133411979

IUPAC4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC(O)c2ccc(Cl)c(F)c2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H14ClFN4O3/c1-20-13(9(6-18)14(23)21(2)15(20)24)19-7-12(22)8-3-4-10(16)11(17)5-8/h3-5,12,19,22H,7H2,1-2H3
InChIKeyMCKPCMSVIUXWIP-UHFFFAOYSA-N
MW352.75 g/mol
LogP0.89
Rot. Bonds4

About 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133411979) has the molecular formula C15H14ClFN4O3 and a molecular weight of 352.75 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133411979
Molecular FormulaC15H14ClFN4O3
Molecular Weight352.75 g/mol
Exact Mass352.07
IUPAC Name4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC(O)c2ccc(Cl)c(F)c2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H14ClFN4O3/c1-20-13(9(6-18)14(23)21(2)15(20)24)19-7-12(22)8-3-4-10(16)11(17)5-8/h3-5,12,19,22H,7H2,1-2H3
InChIKeyMCKPCMSVIUXWIP-UHFFFAOYSA-N
XLogP0.89
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133411979) is 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NCC(O)c2ccc(Cl)c(F)c2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is MCKPCMSVIUXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O3/c1-20-13(9(6-18)14(23)21(2)15(20)24)19-7-12(22)8-3-4-10(16)11(17)5-8/h3-5,12,19,22H,7H2,1-2H3.
What are the key properties of 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 352.75 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133411979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).