[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C16H20N4OS — CID 129477332

IUPAC[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C16H20N4OS/c1-12-5-9-22-15(12)16(21)20-8-4-13(10-20)19(2)11-14-17-6-3-7-18-14/h3,5-7,9,13H,4,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyMENFGUYPTNLQDN-ZDUSSCGKSA-N
MW316.43 g/mol
LogP2.19
Rot. Bonds4

About [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 129477332) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID129477332
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C16H20N4OS/c1-12-5-9-22-15(12)16(21)20-8-4-13(10-20)19(2)11-14-17-6-3-7-18-14/h3,5-7,9,13H,4,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyMENFGUYPTNLQDN-ZDUSSCGKSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 129477332) is [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1.
What is the InChIKey of [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is MENFGUYPTNLQDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12-5-9-22-15(12)16(21)20-8-4-13(10-20)19(2)11-14-17-6-3-7-18-14/h3,5-7,9,13H,4,8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 129477332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).