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

C15H15ClN4O3 — CID 38006175

IUPAC4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC[C@@H](O)c2ccc(Cl)cc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H15ClN4O3/c1-19-13(11(7-17)14(22)20(2)15(19)23)18-8-12(21)9-3-5-10(16)6-4-9/h3-6,12,18,21H,8H2,1-2H3/t12-/m1/s1
InChIKeyBEUZMZCQVHSGHA-GFCCVEGCSA-N
MW334.76 g/mol
LogP0.75
Rot. Bonds4

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

4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 38006175) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID38006175
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC[C@@H](O)c2ccc(Cl)cc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H15ClN4O3/c1-19-13(11(7-17)14(22)20(2)15(19)23)18-8-12(21)9-3-5-10(16)6-4-9/h3-6,12,18,21H,8H2,1-2H3/t12-/m1/s1
InChIKeyBEUZMZCQVHSGHA-GFCCVEGCSA-N
XLogP0.75
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 38006175) is 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NC[C@@H](O)c2ccc(Cl)cc2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is BEUZMZCQVHSGHA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-19-13(11(7-17)14(22)20(2)15(19)23)18-8-12(21)9-3-5-10(16)6-4-9/h3-6,12,18,21H,8H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 334.76 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 38006175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).