4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid

C28H28Cl2N6O7S2 — CID 157152187

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid
SMILESCS(=O)c1ncc(C(=O)O)c(NCc2ccc(CO)c(Cl)c2)n1.CSc1ncc(C(=O)O)c(NCc2ccc(CO)c(Cl)c2)n1
InChIInChI=1S/C14H14ClN3O4S.C14H14ClN3O3S/c1-23(22)14-17-6-10(13(20)21)12(18-14)16-5-8-2-3-9(7-19)11(15)4-8;1-22-14-17-6-10(13(20)21)12(18-14)16-5-8-2-3-9(7-19)11(15)4-8/h2-4,6,19H,5,7H2,1H3,(H,20,21)(H,16,17,18);2-4,6,19H,5,7H2,1H3,(H,20,21)(H,16,17,18)
InChIKeyALJQXVSPDDULQX-UHFFFAOYSA-N
MW695.61 g/mol
LogP4.32
Rot. Bonds12

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid (PubChem CID 157152187) has the molecular formula C28H28Cl2N6O7S2 and a molecular weight of 695.61 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid
PubChem CID157152187
Molecular FormulaC28H28Cl2N6O7S2
Molecular Weight695.61 g/mol
Exact Mass694.08
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid
SMILESCS(=O)c1ncc(C(=O)O)c(NCc2ccc(CO)c(Cl)c2)n1.CSc1ncc(C(=O)O)c(NCc2ccc(CO)c(Cl)c2)n1
InChIInChI=1S/C14H14ClN3O4S.C14H14ClN3O3S/c1-23(22)14-17-6-10(13(20)21)12(18-14)16-5-8-2-3-9(7-19)11(15)4-8;1-22-14-17-6-10(13(20)21)12(18-14)16-5-8-2-3-9(7-19)11(15)4-8/h2-4,6,19H,5,7H2,1H3,(H,20,21)(H,16,17,18);2-4,6,19H,5,7H2,1H3,(H,20,21)(H,16,17,18)
InChIKeyALJQXVSPDDULQX-UHFFFAOYSA-N
XLogP4.32
TPSA207.75 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.61
LogP ≤ 54.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid (CID 157152187) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid is CS(=O)c1ncc(C(=O)O)c(NCc2ccc(CO)c(Cl)c2)n1.CSc1ncc(C(=O)O)c(NCc2ccc(CO)c(Cl)c2)n1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid?
The InChIKey is ALJQXVSPDDULQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4S.C14H14ClN3O3S/c1-23(22)14-17-6-10(13(20)21)12(18-14)16-5-8-2-3-9(7-19)11(15)4-8;1-22-14-17-6-10(13(20)21)12(18-14)16-5-8-2-3-9(7-19)11(15)4-8/h2-4,6,19H,5,7H2,1H3,(H,20,21)(H,16,17,18);2-4,6,19H,5,7H2,1H3,(H,20,21)(H,16,17,18).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid has a molecular weight of 695.61 g/mol, XLogP of 4.32, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylic acid;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 157152187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).