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

C19H25N5OS — CID 72847348

IUPAC1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(c2cc(N)nc(SCc3ccc(C)cc3)n2)C1
InChIInChI=1S/C19H25N5OS/c1-3-21-18(25)15-8-9-24(11-15)17-10-16(20)22-19(23-17)26-12-14-6-4-13(2)5-7-14/h4-7,10,15H,3,8-9,11-12H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyLCSYNVWJOOTEKN-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.62
Rot. Bonds6

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

1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide (PubChem CID 72847348) 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-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
PubChem CID72847348
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(c2cc(N)nc(SCc3ccc(C)cc3)n2)C1
InChIInChI=1S/C19H25N5OS/c1-3-21-18(25)15-8-9-24(11-15)17-10-16(20)22-19(23-17)26-12-14-6-4-13(2)5-7-14/h4-7,10,15H,3,8-9,11-12H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyLCSYNVWJOOTEKN-UHFFFAOYSA-N
XLogP2.62
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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-methylpiperidine-3-carboxamide
CID 72839018
1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]azepan-4-amine
CID 72902322
1-(5-chloro-6-methyl-2-pyridinyl)-N-ethylpyrrolidine-3-carboxamide
CID 134711282
1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 103198582
1-(6-chloro-2-methylpyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356405
2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
CID 134704013
N-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 172880710
6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
CID 72908836
N-[[1-(6-amino-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 102737091
(3S)-N-ethyl-1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-3-carboxamide
CID 95861950
(3R)-1-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]piperidin-3-ol
CID 97208693
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide (CID 72847348) is 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide is CCNC(=O)C1CCN(c2cc(N)nc(SCc3ccc(C)cc3)n2)C1.
What is the InChIKey of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide?
The InChIKey is LCSYNVWJOOTEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-3-21-18(25)15-8-9-24(11-15)17-10-16(20)22-19(23-17)26-12-14-6-4-13(2)5-7-14/h4-7,10,15H,3,8-9,11-12H2,1-2H3,(H,21,25)(H2,20,22,23).
What are the key properties of 1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide?
1-[6-amino-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 2.62, 6 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-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 72847348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).