1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide

C19H25N5OS — CID 72839018

IUPAC1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2cc(N)nc(SCc3ccc(C)cc3)n2)C1
InChIInChI=1S/C19H25N5OS/c1-13-5-7-14(8-6-13)12-26-19-22-16(20)10-17(23-19)24-9-3-4-15(11-24)18(25)21-2/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyTWQGLVUECJMZIG-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.62
Rot. Bonds5

About 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide

1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 72839018) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID72839018
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2cc(N)nc(SCc3ccc(C)cc3)n2)C1
InChIInChI=1S/C19H25N5OS/c1-13-5-7-14(8-6-13)12-26-19-22-16(20)10-17(23-19)24-9-3-4-15(11-24)18(25)21-2/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyTWQGLVUECJMZIG-UHFFFAOYSA-N
XLogP2.62
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
CID 72847348
1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 103198582
1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine
CID 72902322
1-[5-(aminomethyl)-2-pyridinyl]-N-methylpiperidine-3-carboxamide
CID 103194591
N-methyl-1-(4-methylquinolin-2-yl)piperidine-3-carboxamide
CID 166605152
1-(6-amino-5-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198490
(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol
CID 97208693
N-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 172880710
1-(2-aminophenyl)-N-methylpiperidine-3-carboxamide
CID 103194310
1-(6-ethylpyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 166605798
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
N-methyl-1-pyridin-2-ylpiperidine-3-carboxamide
CID 133270598

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide (CID 72839018) is 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(c2cc(N)nc(SCc3ccc(C)cc3)n2)C1.
What is the InChIKey of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is TWQGLVUECJMZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-13-5-7-14(8-6-13)12-26-19-22-16(20)10-17(23-19)24-9-3-4-15(11-24)18(25)21-2/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,25)(H2,20,22,23).
What are the key properties of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide?
1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 72839018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).