(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one

C19H29N5O — CID 131904981

IUPAC(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCN(C)c1ncc(/C=C/C(=O)N2CCCCC2CN2CCCC2)cn1
InChIInChI=1S/C19H29N5O/c1-22(2)19-20-13-16(14-21-19)8-9-18(25)24-12-4-3-7-17(24)15-23-10-5-6-11-23/h8-9,13-14,17H,3-7,10-12,15H2,1-2H3/b9-8+
InChIKeyRUGXWSIYPYGKFI-CMDGGOBGSA-N
MW343.48 g/mol
LogP2.03
Rot. Bonds5

About (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 131904981) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID131904981
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCN(C)c1ncc(/C=C/C(=O)N2CCCCC2CN2CCCC2)cn1
InChIInChI=1S/C19H29N5O/c1-22(2)19-20-13-16(14-21-19)8-9-18(25)24-12-4-3-7-17(24)15-23-10-5-6-11-23/h8-9,13-14,17H,3-7,10-12,15H2,1-2H3/b9-8+
InChIKeyRUGXWSIYPYGKFI-CMDGGOBGSA-N
XLogP2.03
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
N,N-dimethyl-4-[(E)-3-oxo-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86885395
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
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188
[4-[(E)-3-oxo-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 21049047
(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one
CID 131947598
3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91209753
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010254
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)prop-2-en-1-one
CID 131927601
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
3-[1-(3-pyridin-3-ylprop-2-enoyl)piperidin-2-yl]propanoic acid
CID 76937492
1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 71885729

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one (CID 131904981) is (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one is CN(C)c1ncc(/C=C/C(=O)N2CCCCC2CN2CCCC2)cn1.
What is the InChIKey of (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RUGXWSIYPYGKFI-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H29N5O/c1-22(2)19-20-13-16(14-21-19)8-9-18(25)24-12-4-3-7-17(24)15-23-10-5-6-11-23/h8-9,13-14,17H,3-7,10-12,15H2,1-2H3/b9-8+.
What are the key properties of (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 343.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 131904981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).