1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one

C21H25N5O — CID 88960655

IUPAC1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C/N=C(\c2ccccc2)c2c(C)ncnc2N)C1
InChIInChI=1S/C21H25N5O/c1-3-18(27)26-11-7-8-16(13-26)12-23-20(17-9-5-4-6-10-17)19-15(2)24-14-25-21(19)22/h3-6,9-10,14,16H,1,7-8,11-13H2,2H3,(H2,22,24,25)/b23-20+
InChIKeyGTKTXYGUEVXEDS-BSYVCWPDSA-N
MW363.47 g/mol
LogP2.63
Rot. Bonds5

About 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 88960655) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID88960655
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C/N=C(\c2ccccc2)c2c(C)ncnc2N)C1
InChIInChI=1S/C21H25N5O/c1-3-18(27)26-11-7-8-16(13-26)12-23-20(17-9-5-4-6-10-17)19-15(2)24-14-25-21(19)22/h3-6,9-10,14,16H,1,7-8,11-13H2,2H3,(H2,22,24,25)/b23-20+
InChIKeyGTKTXYGUEVXEDS-BSYVCWPDSA-N
XLogP2.63
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine
CID 145487034
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 142730920
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide
CID 89266752
1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132764396
1-[3-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 135219177
1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175142062
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489
1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
CID 138674150
1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134264899

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 88960655) is 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C/N=C(\c2ccccc2)c2c(C)ncnc2N)C1.
What is the InChIKey of 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GTKTXYGUEVXEDS-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-18(27)26-11-7-8-16(13-26)12-23-20(17-9-5-4-6-10-17)19-15(2)24-14-25-21(19)22/h3-6,9-10,14,16H,1,7-8,11-13H2,2H3,(H2,22,24,25)/b23-20+.
What are the key properties of 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 363.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 88960655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).