2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine

C12H19N3OS — CID 99929176

IUPAC2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine
SMILESCCSc1ncc(CN2CC[C@@H](OC)C2)cn1
InChIInChI=1S/C12H19N3OS/c1-3-17-12-13-6-10(7-14-12)8-15-5-4-11(9-15)16-2/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m1/s1
InChIKeySLPPRUDUVFJHNA-LLVKDONJSA-N
MW253.37 g/mol
LogP1.81
Rot. Bonds5

About 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine

2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 99929176) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine
PubChem CID99929176
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine
SMILESCCSc1ncc(CN2CC[C@@H](OC)C2)cn1
InChIInChI=1S/C12H19N3OS/c1-3-17-12-13-6-10(7-14-12)8-15-5-4-11(9-15)16-2/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m1/s1
InChIKeySLPPRUDUVFJHNA-LLVKDONJSA-N
XLogP1.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine
CID 74240292
5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridin-2-ylpyrimidine
CID 99950359
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methanamine
CID 103531169
5-[(3-methoxypyrrolidin-1-yl)methyl]-N-methylpyridine-2-carboxamide
CID 171490318
1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
CID 72922487
5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole
CID 99936999
4-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 103533479
1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70769582
5-chloro-6-[(3-methoxypyrrolidin-1-yl)methyl]pyridin-2-amine
CID 103538581
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647837

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine (CID 99929176) is 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine is CCSc1ncc(CN2CC[C@@H](OC)C2)cn1.
What is the InChIKey of 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is SLPPRUDUVFJHNA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-3-17-12-13-6-10(7-14-12)8-15-5-4-11(9-15)16-2/h6-7,11H,3-5,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine?
2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 253.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 99929176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).