methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate

C14H14ClN3O3 — CID 119040538

IUPACmethyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O3/c1-21-14(20)11-6-16-8-18-13(11)17-7-12(19)9-2-4-10(15)5-3-9/h2-6,8,12,19H,7H2,1H3,(H,16,17,18)
InChIKeyLDJVQHJORVSAHT-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.06
Rot. Bonds5

About methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate

methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate (PubChem CID 119040538) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
PubChem CID119040538
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Namemethyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O3/c1-21-14(20)11-6-16-8-18-13(11)17-7-12(19)9-2-4-10(15)5-3-9/h2-6,8,12,19H,7H2,1H3,(H,16,17,18)
InChIKeyLDJVQHJORVSAHT-UHFFFAOYSA-N
XLogP2.06
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
(1R)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006236
(1S)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006229
1-(4-chlorophenyl)-2-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 110430705
methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate
CID 114214892
methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
CID 114214203
4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
CID 28905979
2-[(5-aminopyrimidin-4-yl)amino]-1-phenylethanol
CID 79915703
5-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyridine-3-carboxylic acid
CID 82535163
1-(4-chlorophenyl)-2-[(1-methoxy-3-methylbutan-2-yl)amino]ethanol
CID 65048817
methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate
CID 114214881
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate (CID 119040538) is methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1NCC(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate?
The InChIKey is LDJVQHJORVSAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-21-14(20)11-6-16-8-18-13(11)17-7-12(19)9-2-4-10(15)5-3-9/h2-6,8,12,19H,7H2,1H3,(H,16,17,18).
What are the key properties of methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate?
methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate has a molecular weight of 307.74 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 119040538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).