N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide

C20H19ClN4OS — CID 15979459

IUPACN-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCc2ccccc2)n1
InChIInChI=1S/C20H19ClN4OS/c1-27-20-24-17(21)16(19(26)23-13-15-10-6-3-7-11-15)18(25-20)22-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyLSKRIICJSMZULU-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.39
Rot. Bonds7

About N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide

N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 15979459) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID15979459
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC NameN-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCc2ccccc2)n1
InChIInChI=1S/C20H19ClN4OS/c1-27-20-24-17(21)16(19(26)23-13-15-10-6-3-7-11-15)18(25-20)22-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyLSKRIICJSMZULU-UHFFFAOYSA-N
XLogP4.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide (CID 15979459) is N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is LSKRIICJSMZULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-27-20-24-17(21)16(19(26)23-13-15-10-6-3-7-11-15)18(25-20)22-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 398.92 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(benzylamino)-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 15979459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).