(4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one

C16H26N4O2 — CID 129477351

IUPAC(4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one
SMILESCO[C@@H](C)CCC(=O)N1CC[C@@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C16H26N4O2/c1-13(22-3)5-6-16(21)20-10-7-14(11-20)19(2)12-15-17-8-4-9-18-15/h4,8-9,13-14H,5-7,10-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyMRMPEDMJUVFPGI-UONOGXRCSA-N
MW306.41 g/mol
LogP1.32
Rot. Bonds7

About (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one

(4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one (PubChem CID 129477351) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one
PubChem CID129477351
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one
SMILESCO[C@@H](C)CCC(=O)N1CC[C@@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C16H26N4O2/c1-13(22-3)5-6-16(21)20-10-7-14(11-20)19(2)12-15-17-8-4-9-18-15/h4,8-9,13-14H,5-7,10-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyMRMPEDMJUVFPGI-UONOGXRCSA-N
XLogP1.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-1-[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one
CID 128999784
3-methoxy-2-methyl-1-[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one
CID 128999786
1-[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 128999819
(2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
CID 129477695
(2S)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
CID 129477697
(2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one
CID 129339148
(2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 129477579
1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 129477756
[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-[(3R)-oxan-3-yl]methanone
CID 129477678
[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 129477332
(5-chlorofuran-2-yl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 129477840
N-[(1-cyclopropylcyclopropyl)methyl]-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidine-1-carboxamide
CID 128999875

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one (CID 129477351) is (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one is CO[C@@H](C)CCC(=O)N1CC[C@@H](N(C)Cc2ncccn2)C1.
What is the InChIKey of (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one?
The InChIKey is MRMPEDMJUVFPGI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-13(22-3)5-6-16(21)20-10-7-14(11-20)19(2)12-15-17-8-4-9-18-15/h4,8-9,13-14H,5-7,10-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one?
(4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one has a molecular weight of 306.41 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 129477351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).