N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide

C21H21ClN4O3S — CID 118313604

IUPACN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide
SMILESCS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O3S/c1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyXILNFWVPBZNZJX-UHFFFAOYSA-N
MW444.94 g/mol
LogP2.90
Rot. Bonds8

About N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide

N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide (PubChem CID 118313604) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide
PubChem CID118313604
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide
SMILESCS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O3S/c1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyXILNFWVPBZNZJX-UHFFFAOYSA-N
XLogP2.90
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide (CID 118313604) is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide is CS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1.
What is the InChIKey of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide?
The InChIKey is XILNFWVPBZNZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide?
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide is sourced from PubChem (CID 118313604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).