3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one

C21H27N5O — CID 171139352

IUPAC3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one
SMILESCN(C)Cc1ccc(C2CCCCN2C(=O)C=Cc2cnc(N)nc2)cc1
InChIInChI=1S/C21H27N5O/c1-25(2)15-16-6-9-18(10-7-16)19-5-3-4-12-26(19)20(27)11-8-17-13-23-21(22)24-14-17/h6-11,13-14,19H,3-5,12,15H2,1-2H3,(H2,22,23,24)
InChIKeyMPUHUXIPVCPKGZ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.89
Rot. Bonds5

About 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one

3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171139352) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID171139352
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one
SMILESCN(C)Cc1ccc(C2CCCCN2C(=O)C=Cc2cnc(N)nc2)cc1
InChIInChI=1S/C21H27N5O/c1-25(2)15-16-6-9-18(10-7-16)19-5-3-4-12-26(19)20(27)11-8-17-13-23-21(22)24-14-17/h6-11,13-14,19H,3-5,12,15H2,1-2H3,(H2,22,23,24)
InChIKeyMPUHUXIPVCPKGZ-UHFFFAOYSA-N
XLogP2.89
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139695
[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 97190267
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 70764712
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 70774951
(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110107615
(4-chloro-1-methylpyrazol-5-yl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 70769553
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70761404
(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
CID 721304
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 118763717
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87000351

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one (CID 171139352) is 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one is CN(C)Cc1ccc(C2CCCCN2C(=O)C=Cc2cnc(N)nc2)cc1.
What is the InChIKey of 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MPUHUXIPVCPKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-25(2)15-16-6-9-18(10-7-16)19-5-3-4-12-26(19)20(27)11-8-17-13-23-21(22)24-14-17/h6-11,13-14,19H,3-5,12,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one?
3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 365.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171139352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).