N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine

C19H31N7S — CID 70785383

IUPACN,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
SMILESCCCSc1ncc(CN2CCCC(c3nnc(CN(C)C)n3C)C2)cn1
InChIInChI=1S/C19H31N7S/c1-5-9-27-19-20-10-15(11-21-19)12-26-8-6-7-16(13-26)18-23-22-17(25(18)4)14-24(2)3/h10-11,16H,5-9,12-14H2,1-4H3
InChIKeyHQBYYRPINCIJKP-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.55
Rot. Bonds8

About N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine

N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 70785383) has the molecular formula C19H31N7S and a molecular weight of 389.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
PubChem CID70785383
Molecular FormulaC19H31N7S
Molecular Weight389.57 g/mol
Exact Mass389.24
IUPAC NameN,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
SMILESCCCSc1ncc(CN2CCCC(c3nnc(CN(C)C)n3C)C2)cn1
InChIInChI=1S/C19H31N7S/c1-5-9-27-19-20-10-15(11-21-19)12-26-8-6-7-16(13-26)18-23-22-17(25(18)4)14-24(2)3/h10-11,16H,5-9,12-14H2,1-4H3
InChIKeyHQBYYRPINCIJKP-UHFFFAOYSA-N
XLogP2.55
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine (CID 70785383) is N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine is CCCSc1ncc(CN2CCCC(c3nnc(CN(C)C)n3C)C2)cn1.
What is the InChIKey of N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HQBYYRPINCIJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7S/c1-5-9-27-19-20-10-15(11-21-19)12-26-8-6-7-16(13-26)18-23-22-17(25(18)4)14-24(2)3/h10-11,16H,5-9,12-14H2,1-4H3.
What are the key properties of N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 389.57 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-methyl-5-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 70785383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).