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

C15H15ClN4O3 — CID 42947573

IUPAC4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC(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
InChIKeyBEUZMZCQVHSGHA-UHFFFAOYSA-N
MW334.76 g/mol
LogP0.75
Rot. Bonds4

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

4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 42947573) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID42947573
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC(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
InChIKeyBEUZMZCQVHSGHA-UHFFFAOYSA-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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Related Compounds

4-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133311570
4-[[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133287608
4-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133286573
1,3-dimethyl-4-(3-methylbutan-2-ylamino)-2,6-dioxopyrimidine-5-carbonitrile
CID 51322324
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile
CID 100710657
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
1,3-dimethyl-2,4-dioxo-6-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 94026746
2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile
CID 107467634
1-(4-chlorophenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethanol
CID 82538634
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 51078312
2-anilino-1-(4-chlorophenyl)ethanol
CID 13416404

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 42947573) is 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NCC(O)c2ccc(Cl)cc2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is BEUZMZCQVHSGHA-UHFFFAOYSA-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.
What are the key properties of 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[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-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 42947573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).