ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C21H27N5O2 — CID 112879628

IUPACethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESC=CCNc1cc(NC2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H27N5O2/c1-3-12-22-18-15-19(25-20(24-18)16-8-6-5-7-9-16)23-17-10-13-26(14-11-17)21(27)28-4-2/h3,5-9,15,17H,1,4,10-14H2,2H3,(H2,22,23,24,25)
InChIKeyVREILDVPOHSJMG-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.77
Rot. Bonds7

About ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 112879628) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID112879628
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Nameethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESC=CCNc1cc(NC2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H27N5O2/c1-3-12-22-18-15-19(25-20(24-18)16-8-6-5-7-9-16)23-17-10-13-26(14-11-17)21(27)28-4-2/h3,5-9,15,17H,1,4,10-14H2,2H3,(H2,22,23,24,25)
InChIKeyVREILDVPOHSJMG-UHFFFAOYSA-N
XLogP3.77
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[2-methyl-6-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112873698
ethyl 4-[[2-(cyclopropylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112933135
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756
ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879698
ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112935027
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464266
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461119
ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875223
ethyl 4-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112920180
4-N-butan-2-yl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 112879628) is ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is C=CCNc1cc(NC2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is VREILDVPOHSJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-12-22-18-15-19(25-20(24-18)16-8-6-5-7-9-16)23-17-10-13-26(14-11-17)21(27)28-4-2/h3,5-9,15,17H,1,4,10-14H2,2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112879628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).