2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine

C16H20N4S — CID 124734665

IUPAC2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine
SMILESNc1ccnc(CN2CC[C@H](CSc3ccccc3)C2)n1
InChIInChI=1S/C16H20N4S/c17-15-6-8-18-16(19-15)11-20-9-7-13(10-20)12-21-14-4-2-1-3-5-14/h1-6,8,13H,7,9-12H2,(H2,17,18,19)/t13-/m0/s1
InChIKeyMSOBZJJMCSXNDE-ZDUSSCGKSA-N
MW300.43 g/mol
LogP2.67
Rot. Bonds5

About 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine

2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine (PubChem CID 124734665) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine
PubChem CID124734665
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine
SMILESNc1ccnc(CN2CC[C@H](CSc3ccccc3)C2)n1
InChIInChI=1S/C16H20N4S/c17-15-6-8-18-16(19-15)11-20-9-7-13(10-20)12-21-14-4-2-1-3-5-14/h1-6,8,13H,7,9-12H2,(H2,17,18,19)/t13-/m0/s1
InChIKeyMSOBZJJMCSXNDE-ZDUSSCGKSA-N
XLogP2.67
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole
CID 86796784
1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole
CID 124595047
2-(piperidin-1-ylmethyl)pyrimidin-4-amine
CID 82278529
2-[[(2R)-4-benzyl-2-methylpiperazin-1-yl]methyl]pyrimidin-4-amine
CID 124576011
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 129476846
(3R)-1-[(4-aminopyrimidin-2-yl)methyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 124616923
6-[(1-benzylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 143653645
cyclopropylmethylsulfanylbenzene
CID 579222
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685819
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
2-(cyclopentylmethyl)pyrimidin-4-amine
CID 70097820

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine (CID 124734665) is 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine is Nc1ccnc(CN2CC[C@H](CSc3ccccc3)C2)n1.
What is the InChIKey of 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine?
The InChIKey is MSOBZJJMCSXNDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4S/c17-15-6-8-18-16(19-15)11-20-9-7-13(10-20)12-21-14-4-2-1-3-5-14/h1-6,8,13H,7,9-12H2,(H2,17,18,19)/t13-/m0/s1.
What are the key properties of 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine?
2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine has a molecular weight of 300.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 124734665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).