1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one

C19H24N4O — CID 94824254

IUPAC1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
SMILESCc1ccc([C@@H]2CCCN2C(=O)CCNc2ncccn2)cc1C
InChIInChI=1S/C19H24N4O/c1-14-6-7-16(13-15(14)2)17-5-3-12-23(17)18(24)8-11-22-19-20-9-4-10-21-19/h4,6-7,9-10,13,17H,3,5,8,11-12H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyOANLKUSYCOXZBP-KRWDZBQOSA-N
MW324.43 g/mol
LogP3.26
Rot. Bonds5

About 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one

1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one (PubChem CID 94824254) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
PubChem CID94824254
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
SMILESCc1ccc([C@@H]2CCCN2C(=O)CCNc2ncccn2)cc1C
InChIInChI=1S/C19H24N4O/c1-14-6-7-16(13-15(14)2)17-5-3-12-23(17)18(24)8-11-22-19-20-9-4-10-21-19/h4,6-7,9-10,13,17H,3,5,8,11-12H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyOANLKUSYCOXZBP-KRWDZBQOSA-N
XLogP3.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 52532817
3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94488431
methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 95274537
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 46976170
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 42961032
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 47078514
2-pyridin-4-yl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-1-carboxamide
CID 51084887
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-(ethylamino)propan-1-one
CID 62834949
1-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-imidazo[1,2-a]pyridin-2-ylethanone
CID 86847286
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 55945610

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The IUPAC name of 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one (CID 94824254) is 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one is Cc1ccc([C@@H]2CCCN2C(=O)CCNc2ncccn2)cc1C.
What is the InChIKey of 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The InChIKey is OANLKUSYCOXZBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N4O/c1-14-6-7-16(13-15(14)2)17-5-3-12-23(17)18(24)8-11-22-19-20-9-4-10-21-19/h4,6-7,9-10,13,17H,3,5,8,11-12H2,1-2H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one has a molecular weight of 324.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one is sourced from PubChem (CID 94824254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).