1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one

C17H19ClN4O — CID 75379024

IUPAC1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(Nc2ncc(Cl)cn2)C1
InChIInChI=1S/C17H19ClN4O/c18-14-10-19-17(20-11-14)21-15-8-9-22(12-15)16(23)7-6-13-4-2-1-3-5-13/h1-5,10-11,15H,6-9,12H2,(H,19,20,21)
InChIKeyWMIADLUKGKEUGR-UHFFFAOYSA-N
MW330.82 g/mol
LogP2.78
Rot. Bonds5

About 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 75379024) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID75379024
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(Nc2ncc(Cl)cn2)C1
InChIInChI=1S/C17H19ClN4O/c18-14-10-19-17(20-11-14)21-15-8-9-22(12-15)16(23)7-6-13-4-2-1-3-5-13/h1-5,10-11,15H,6-9,12H2,(H,19,20,21)
InChIKeyWMIADLUKGKEUGR-UHFFFAOYSA-N
XLogP2.78
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
3-phenyl-1-[(3R)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one
CID 95107492
1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 133472372
2-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 119339216
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
1-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 167806026
1-[3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 133493418
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-(1,3-thiazol-5-yl)acetamide
CID 136534273
1-[4-[(3-methoxypyrazin-2-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one
CID 53185557
(3S)-1-(3-phenylpropanoyl)-N-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]piperidine-3-carboxamide
CID 102220745
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 66904486
7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide
CID 119810962

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 75379024) is 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC(Nc2ncc(Cl)cn2)C1.
What is the InChIKey of 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is WMIADLUKGKEUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-14-10-19-17(20-11-14)21-15-8-9-22(12-15)16(23)7-6-13-4-2-1-3-5-13/h1-5,10-11,15H,6-9,12H2,(H,19,20,21).
What are the key properties of 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 330.82 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 75379024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).