1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one

C17H19BrN4O — CID 52532817

IUPAC1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
SMILESO=C(CCNc1ncccn1)N1CCC[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C17H19BrN4O/c18-14-5-1-4-13(12-14)15-6-2-11-22(15)16(23)7-10-21-17-19-8-3-9-20-17/h1,3-5,8-9,12,15H,2,6-7,10-11H2,(H,19,20,21)/t15-/m1/s1
InChIKeyYMIPRSQPTDRORJ-OAHLLOKOSA-N
MW375.27 g/mol
LogP3.40
Rot. Bonds5

About 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one

1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one (PubChem CID 52532817) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
PubChem CID52532817
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
SMILESO=C(CCNc1ncccn1)N1CCC[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C17H19BrN4O/c18-14-5-1-4-13(12-14)15-6-2-11-22(15)16(23)7-10-21-17-19-8-3-9-20-17/h1,3-5,8-9,12,15H,2,6-7,10-11H2,(H,19,20,21)/t15-/m1/s1
InChIKeyYMIPRSQPTDRORJ-OAHLLOKOSA-N
XLogP3.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94824254
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 52500706
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
N-[6-[2-(3-bromophenyl)pyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 60536010
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 55945610
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94488431
2-(2-aminoethoxy)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]ethanone
CID 79473592
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021512

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The IUPAC name of 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one (CID 52532817) is 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one is O=C(CCNc1ncccn1)N1CCC[C@@H]1c1cccc(Br)c1.
What is the InChIKey of 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The InChIKey is YMIPRSQPTDRORJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19BrN4O/c18-14-5-1-4-13(12-14)15-6-2-11-22(15)16(23)7-10-21-17-19-8-3-9-20-17/h1,3-5,8-9,12,15H,2,6-7,10-11H2,(H,19,20,21)/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one has a molecular weight of 375.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one is sourced from PubChem (CID 52532817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).