(3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone

C12H17N3O — CID 106982102

IUPAC(3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone
SMILESCC(C)C1(C(=O)c2cncnc2)CCNC1
InChIInChI=1S/C12H17N3O/c1-9(2)12(3-4-13-7-12)11(16)10-5-14-8-15-6-10/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyAOTGDGSMFJNZLS-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.29
Rot. Bonds3

About (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone

(3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone (PubChem CID 106982102) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name(3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone
PubChem CID106982102
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone
SMILESCC(C)C1(C(=O)c2cncnc2)CCNC1
InChIInChI=1S/C12H17N3O/c1-9(2)12(3-4-13-7-12)11(16)10-5-14-8-15-6-10/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyAOTGDGSMFJNZLS-UHFFFAOYSA-N
XLogP1.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methoxy-3-pyridinyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982335
3-propan-2-yl-N-pyrimidin-5-ylpyrrolidine-3-carboxamide
CID 107588576
(4-tert-butylphenyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982171
pyrimidin-5-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 116572790
(3-propan-2-yloxyphenyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982068
(2,3-dimethylphenyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982352
(4-fluoro-2-methylphenyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982245
(4-methoxy-2,5-dimethylphenyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982073
3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide
CID 114168036
(2,5-dimethoxyphenyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982097
3-propan-2-ylpyrrolidine-3-carbohydrazide
CID 106980734
N-(4-acetamidophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979608

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone?
The IUPAC name of (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone (CID 106982102) is (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone.
What is the SMILES notation for (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone?
The canonical SMILES for (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone is CC(C)C1(C(=O)c2cncnc2)CCNC1.
What is the InChIKey of (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone?
The InChIKey is AOTGDGSMFJNZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(2)12(3-4-13-7-12)11(16)10-5-14-8-15-6-10/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone?
(3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone has a molecular weight of 219.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylpyrrolidin-3-yl)-pyrimidin-5-ylmethanone is sourced from PubChem (CID 106982102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).