3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one

C16H22N4O — CID 171139580

IUPAC3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
SMILESCCCC1C=CCN1C(=O)C=Cc1cnc(N(C)C)nc1
InChIInChI=1S/C16H22N4O/c1-4-6-14-7-5-10-20(14)15(21)9-8-13-11-17-16(18-12-13)19(2)3/h5,7-9,11-12,14H,4,6,10H2,1-3H3
InChIKeyLDFSJABFEHARRK-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.12
Rot. Bonds5

About 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one

3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one (PubChem CID 171139580) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
PubChem CID171139580
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
SMILESCCCC1C=CCN1C(=O)C=Cc1cnc(N(C)C)nc1
InChIInChI=1S/C16H22N4O/c1-4-6-14-7-5-10-20(14)15(21)9-8-13-11-17-16(18-12-13)19(2)3/h5,7-9,11-12,14H,4,6,10H2,1-3H3
InChIKeyLDFSJABFEHARRK-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one (CID 171139580) is 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one is CCCC1C=CCN1C(=O)C=Cc1cnc(N(C)C)nc1.
What is the InChIKey of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one?
The InChIKey is LDFSJABFEHARRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-4-6-14-7-5-10-20(14)15(21)9-8-13-11-17-16(18-12-13)19(2)3/h5,7-9,11-12,14H,4,6,10H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one?
3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 171139580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).