N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide

C16H26N4O3S — CID 72886668

IUPACN-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide
SMILESCCCc1ncncc1C(=O)N[C@H]1CN(S(C)(=O)=O)C[C@@H]1C(C)C
InChIInChI=1S/C16H26N4O3S/c1-5-6-14-12(7-17-10-18-14)16(21)19-15-9-20(24(4,22)23)8-13(15)11(2)3/h7,10-11,13,15H,5-6,8-9H2,1-4H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyVXVUGCMYTWQNCL-HIFRSBDPSA-N
MW354.48 g/mol
LogP1.07
Rot. Bonds6

About N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide

N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide (PubChem CID 72886668) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide
PubChem CID72886668
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameN-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide
SMILESCCCc1ncncc1C(=O)N[C@H]1CN(S(C)(=O)=O)C[C@@H]1C(C)C
InChIInChI=1S/C16H26N4O3S/c1-5-6-14-12(7-17-10-18-14)16(21)19-15-9-20(24(4,22)23)8-13(15)11(2)3/h7,10-11,13,15H,5-6,8-9H2,1-4H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyVXVUGCMYTWQNCL-HIFRSBDPSA-N
XLogP1.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide (CID 72886668) is N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide is CCCc1ncncc1C(=O)N[C@H]1CN(S(C)(=O)=O)C[C@@H]1C(C)C.
What is the InChIKey of N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide?
The InChIKey is VXVUGCMYTWQNCL-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-5-6-14-12(7-17-10-18-14)16(21)19-15-9-20(24(4,22)23)8-13(15)11(2)3/h7,10-11,13,15H,5-6,8-9H2,1-4H3,(H,19,21)/t13-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide?
N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-methylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 72886668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).