ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate

C16H18ClN3O4S — CID 118313623

IUPACethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C16H18ClN3O4S/c1-3-24-15(22)12-8-19-16(25(2)23)20-14(12)18-7-10-4-5-11(9-21)13(17)6-10/h4-6,8,21H,3,7,9H2,1-2H3,(H,18,19,20)
InChIKeyKQBBOXNTYCOJPU-UHFFFAOYSA-N
MW383.86 g/mol
LogP2.15
Rot. Bonds7

About ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate

ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate (PubChem CID 118313623) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
PubChem CID118313623
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC Nameethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C16H18ClN3O4S/c1-3-24-15(22)12-8-19-16(25(2)23)20-14(12)18-7-10-4-5-11(9-21)13(17)6-10/h4-6,8,21H,3,7,9H2,1-2H3,(H,18,19,20)
InChIKeyKQBBOXNTYCOJPU-UHFFFAOYSA-N
XLogP2.15
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid
CID 118313601
ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 159079407
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde
CID 158343603
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
ethyl 2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carboxylate
CID 130256095
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 118313666
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate
CID 142587230
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108777741

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate (CID 118313623) is ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate?
The InChIKey is KQBBOXNTYCOJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c1-3-24-15(22)12-8-19-16(25(2)23)20-14(12)18-7-10-4-5-11(9-21)13(17)6-10/h4-6,8,21H,3,7,9H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate?
ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate has a molecular weight of 383.86 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate is sourced from PubChem (CID 118313623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).