4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine

C18H23N5S — CID 124861637

IUPAC4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine
SMILESC[C@H]1C[C@H](c2cccnc2)N(c2cc(N3CCSCC3)ncn2)C1
InChIInChI=1S/C18H23N5S/c1-14-9-16(15-3-2-4-19-11-15)23(12-14)18-10-17(20-13-21-18)22-5-7-24-8-6-22/h2-4,10-11,13-14,16H,5-9,12H2,1H3/t14-,16+/m0/s1
InChIKeyISEKRDJEQPBGAK-GOEBONIOSA-N
MW341.48 g/mol
LogP3.01
Rot. Bonds3

About 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine

4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine (PubChem CID 124861637) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine.

Molecular Properties

Compound Name4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine
PubChem CID124861637
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine
SMILESC[C@H]1C[C@H](c2cccnc2)N(c2cc(N3CCSCC3)ncn2)C1
InChIInChI=1S/C18H23N5S/c1-14-9-16(15-3-2-4-19-11-15)23(12-14)18-10-17(20-13-21-18)22-5-7-24-8-6-22/h2-4,10-11,13-14,16H,5-9,12H2,1H3/t14-,16+/m0/s1
InChIKeyISEKRDJEQPBGAK-GOEBONIOSA-N
XLogP3.01
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine?
The IUPAC name of 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine (CID 124861637) is 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine.
What is the SMILES notation for 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine?
The canonical SMILES for 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine is C[C@H]1C[C@H](c2cccnc2)N(c2cc(N3CCSCC3)ncn2)C1.
What is the InChIKey of 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine?
The InChIKey is ISEKRDJEQPBGAK-GOEBONIOSA-N. The full InChI is InChI=1S/C18H23N5S/c1-14-9-16(15-3-2-4-19-11-15)23(12-14)18-10-17(20-13-21-18)22-5-7-24-8-6-22/h2-4,10-11,13-14,16H,5-9,12H2,1H3/t14-,16+/m0/s1.
What are the key properties of 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine?
4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine has a molecular weight of 341.48 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine is sourced from PubChem (CID 124861637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).