N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride

C14H22ClN7S — CID 154910611

IUPACN-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride
SMILESCCNc1ccnc(Sc2nnc(C3CCNCC3)n2C)n1.Cl
InChIInChI=1S/C14H21N7S.ClH/c1-3-16-11-6-9-17-13(18-11)22-14-20-19-12(21(14)2)10-4-7-15-8-5-10;/h6,9-10,15H,3-5,7-8H2,1-2H3,(H,16,17,18);1H
InChIKeyURCWXWZVMJKMES-UHFFFAOYSA-N
MW355.90 g/mol
LogP2.08
Rot. Bonds5

About N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride

N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride (PubChem CID 154910611) has the molecular formula C14H22ClN7S and a molecular weight of 355.90 g/mol. Its IUPAC name is N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride
PubChem CID154910611
Molecular FormulaC14H22ClN7S
Molecular Weight355.90 g/mol
Exact Mass355.13
IUPAC NameN-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride
SMILESCCNc1ccnc(Sc2nnc(C3CCNCC3)n2C)n1.Cl
InChIInChI=1S/C14H21N7S.ClH/c1-3-16-11-6-9-17-13(18-11)22-14-20-19-12(21(14)2)10-4-7-15-8-5-10;/h6,9-10,15H,3-5,7-8H2,1-2H3,(H,16,17,18);1H
InChIKeyURCWXWZVMJKMES-UHFFFAOYSA-N
XLogP2.08
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.90
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]amino]ethanol
CID 122559559
3-fluoro-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 122572178
N,N-dimethyl-6-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride
CID 154910207
2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole;hydrochloride
CID 154908241
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride
CID 154906794
N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 67325580
2-methyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine;hydrochloride
CID 154904115
N-ethyl-2-pyrrolidin-3-yloxypyrimidin-4-amine
CID 129317548
3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride
CID 154905837
N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine
CID 50977875
4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine
CID 122137243

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride (CID 154910611) is N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride is CCNc1ccnc(Sc2nnc(C3CCNCC3)n2C)n1.Cl.
What is the InChIKey of N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride?
The InChIKey is URCWXWZVMJKMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7S.ClH/c1-3-16-11-6-9-17-13(18-11)22-14-20-19-12(21(14)2)10-4-7-15-8-5-10;/h6,9-10,15H,3-5,7-8H2,1-2H3,(H,16,17,18);1H.
What are the key properties of N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride?
N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride has a molecular weight of 355.90 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 154910611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).