4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C19H19ClN6O3S — CID 118313600

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1
InChIInChI=1S/C19H19ClN6O3S/c1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12/h2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyVFBXFUWFQQZLAO-UHFFFAOYSA-N
MW446.92 g/mol
LogP1.69
Rot. Bonds8

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313600) has the molecular formula C19H19ClN6O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313600
Molecular FormulaC19H19ClN6O3S
Molecular Weight446.92 g/mol
Exact Mass446.09
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1
InChIInChI=1S/C19H19ClN6O3S/c1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12/h2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyVFBXFUWFQQZLAO-UHFFFAOYSA-N
XLogP1.69
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313600) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is VFBXFUWFQQZLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3S/c1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12/h2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 446.92 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).