4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine

C14H25N5O2S — CID 86283181

IUPAC4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESCCC[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1Nc1ccnc(N)n1
InChIInChI=1S/C14H25N5O2S/c1-3-4-11-9-19(7-8-22(2,20)21)10-12(11)17-13-5-6-16-14(15)18-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H3,15,16,17,18)/t11-,12-/m0/s1
InChIKeyJWZJQKSJDBDWGV-RYUDHWBXSA-N
MW327.45 g/mol
LogP0.62
Rot. Bonds7

About 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine

4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine (PubChem CID 86283181) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine
PubChem CID86283181
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC Name4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESCCC[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1Nc1ccnc(N)n1
InChIInChI=1S/C14H25N5O2S/c1-3-4-11-9-19(7-8-22(2,20)21)10-12(11)17-13-5-6-16-14(15)18-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H3,15,16,17,18)/t11-,12-/m0/s1
InChIKeyJWZJQKSJDBDWGV-RYUDHWBXSA-N
XLogP0.62
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine (CID 86283181) is 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine is CCC[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1Nc1ccnc(N)n1.
What is the InChIKey of 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is JWZJQKSJDBDWGV-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-3-4-11-9-19(7-8-22(2,20)21)10-12(11)17-13-5-6-16-14(15)18-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H3,15,16,17,18)/t11-,12-/m0/s1.
What are the key properties of 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine?
4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 327.45 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 86283181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).