N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

C17H27N5O2S — CID 72862078

IUPACN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2cncnc2C)CN1CCCSC
InChIInChI=1S/C17H27N5O2S/c1-4-19-17(24)15-8-13(10-22(15)6-5-7-25-3)21-16(23)14-9-18-11-20-12(14)2/h9,11,13,15H,4-8,10H2,1-3H3,(H,19,24)(H,21,23)/t13-,15-/m0/s1
InChIKeySQZHUWJZPOZPNM-ZFWWWQNUSA-N
MW365.50 g/mol
LogP0.85
Rot. Bonds8

About N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 72862078) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID72862078
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2cncnc2C)CN1CCCSC
InChIInChI=1S/C17H27N5O2S/c1-4-19-17(24)15-8-13(10-22(15)6-5-7-25-3)21-16(23)14-9-18-11-20-12(14)2/h9,11,13,15H,4-8,10H2,1-3H3,(H,19,24)(H,21,23)/t13-,15-/m0/s1
InChIKeySQZHUWJZPOZPNM-ZFWWWQNUSA-N
XLogP0.85
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-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-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (CID 72862078) is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cncnc2C)CN1CCCSC.
What is the InChIKey of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is SQZHUWJZPOZPNM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-4-19-17(24)15-8-13(10-22(15)6-5-7-25-3)21-16(23)14-9-18-11-20-12(14)2/h9,11,13,15H,4-8,10H2,1-3H3,(H,19,24)(H,21,23)/t13-,15-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 72862078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).