4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine

C13H20N4O3S — CID 124575254

IUPAC4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine
SMILESCOc1ccnc(N2CC[C@H](S(=O)(=O)N3CCCC3)C2)n1
InChIInChI=1S/C13H20N4O3S/c1-20-12-4-6-14-13(15-12)16-9-5-11(10-16)21(18,19)17-7-2-3-8-17/h4,6,11H,2-3,5,7-10H2,1H3/t11-/m0/s1
InChIKeyMAQWMGDKLDMCSQ-NSHDSACASA-N
MW312.39 g/mol
LogP0.49
Rot. Bonds4

About 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine

4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine (PubChem CID 124575254) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine
PubChem CID124575254
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine
SMILESCOc1ccnc(N2CC[C@H](S(=O)(=O)N3CCCC3)C2)n1
InChIInChI=1S/C13H20N4O3S/c1-20-12-4-6-14-13(15-12)16-9-5-11(10-16)21(18,19)17-7-2-3-8-17/h4,6,11H,2-3,5,7-10H2,1H3/t11-/m0/s1
InChIKeyMAQWMGDKLDMCSQ-NSHDSACASA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine (CID 124575254) is 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine is COc1ccnc(N2CC[C@H](S(=O)(=O)N3CCCC3)C2)n1.
What is the InChIKey of 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine?
The InChIKey is MAQWMGDKLDMCSQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-20-12-4-6-14-13(15-12)16-9-5-11(10-16)21(18,19)17-7-2-3-8-17/h4,6,11H,2-3,5,7-10H2,1H3/t11-/m0/s1.
What are the key properties of 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine?
4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine has a molecular weight of 312.39 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 124575254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).