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

C16H25N7S — CID 50977875

IUPACN-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine
SMILESCCNc1ccnc(N2CCC(Cc3nnc(SC)n3C)CC2)n1
InChIInChI=1S/C16H25N7S/c1-4-17-13-5-8-18-15(19-13)23-9-6-12(7-10-23)11-14-20-21-16(24-3)22(14)2/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,17,18,19)
InChIKeyMHIBAOPIZLPHCJ-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.22
Rot. Bonds6

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

N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 50977875) has the molecular formula C16H25N7S and a molecular weight of 347.49 g/mol. Its IUPAC name is N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID50977875
Molecular FormulaC16H25N7S
Molecular Weight347.49 g/mol
Exact Mass347.19
IUPAC NameN-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine
SMILESCCNc1ccnc(N2CCC(Cc3nnc(SC)n3C)CC2)n1
InChIInChI=1S/C16H25N7S/c1-4-17-13-5-8-18-15(19-13)23-9-6-12(7-10-23)11-14-20-21-16(24-3)22(14)2/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,17,18,19)
InChIKeyMHIBAOPIZLPHCJ-UHFFFAOYSA-N
XLogP2.22
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 50965937
2-(1,4-diazepan-1-yl)-N-ethylpyrimidin-4-amine
CID 121204945
2-[4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl]cyclohexan-1-ol
CID 163351031
N-ethyl-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]pyrimidin-4-amine
CID 154575618
N-ethyl-2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]pyrimidin-4-amine
CID 165433124
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethylpyrimidin-4-amine
CID 50950844
2-(4-benzylpiperidin-1-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 112894699
2-(4-ethylpiperidin-1-yl)-4-methylpyrimidine
CID 170581547
4-tert-butyl-2-(4-ethylpiperidin-1-yl)pyrimidine
CID 134171591
2-(4-aminopiperidin-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine
CID 94672450
2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-N-ethylpyrimidin-4-amine
CID 166604798
N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride
CID 154910611

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine (CID 50977875) is N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine is CCNc1ccnc(N2CCC(Cc3nnc(SC)n3C)CC2)n1.
What is the InChIKey of N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is MHIBAOPIZLPHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7S/c1-4-17-13-5-8-18-15(19-13)23-9-6-12(7-10-23)11-14-20-21-16(24-3)22(14)2/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,17,18,19).
What are the key properties of N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine?
N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 347.49 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 50977875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).