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

C16H22N4O — CID 131927601

IUPAC(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
SMILESCCCC1C=CCN1C(=O)/C=C/c1cnc(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/b9-8+
InChIKeyLDFSJABFEHARRK-CMDGGOBGSA-N
MW286.38 g/mol
LogP2.12
Rot. Bonds5

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

(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one (PubChem CID 131927601) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
PubChem CID131927601
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
SMILESCCCC1C=CCN1C(=O)/C=C/c1cnc(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/b9-8+
InChIKeyLDFSJABFEHARRK-CMDGGOBGSA-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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Related Compounds

3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
CID 171139580
(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one
CID 131947598
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 131904981
3-[2-(dimethylamino)pyrimidin-5-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
CID 171139446
3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 171139383
(1S,5R)-3-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
CID 131925601
2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 131949792
3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
CID 171139743
(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 113388399
N-[3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169465561
3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide
CID 171139889
1-[2-(dimethylamino)pyrimidin-5-yl]ethanone
CID 45086334

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one (CID 131927601) is (E)-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 (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one is CCCC1C=CCN1C(=O)/C=C/c1cnc(N(C)C)nc1.
What is the InChIKey of (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one?
The InChIKey is LDFSJABFEHARRK-CMDGGOBGSA-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/b9-8+.
What are the key properties of (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one?
(E)-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 (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 131927601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).