ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate

C18H22N4O2 — CID 121405200

IUPACethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C18H22N4O2/c1-2-24-17(23)14-12-19-18(20-13-14)21-15-8-10-22(11-9-15)16-6-4-3-5-7-16/h3-7,12-13,15H,2,8-11H2,1H3,(H,19,20,21)
InChIKeyXSZQFVAAOROPSY-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate

ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate (PubChem CID 121405200) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
PubChem CID121405200
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nameethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C18H22N4O2/c1-2-24-17(23)14-12-19-18(20-13-14)21-15-8-10-22(11-9-15)16-6-4-3-5-7-16/h3-7,12-13,15H,2,8-11H2,1H3,(H,19,20,21)
InChIKeyXSZQFVAAOROPSY-UHFFFAOYSA-N
XLogP2.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(phenylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808617
Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
1-[4-(Cyclopentylamino)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl]ethan-1-one
CID 25138221
ethyl 4-{[4-(dimethylamino)phenyl]amino}-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine-5-carboxylate
CID 662147
Ethyl 4-morpholin-4-yl-2-phenylpyrimidine-5-carboxylate
CID 796077
4-Amino-2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1572935
4-Amino-2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1628636
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
Ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-phenylpyrimidine-5-carboxylate
CID 2767637
US9868729, Example 237
CID 44594378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate (CID 121405200) is ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1.
What is the InChIKey of ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is XSZQFVAAOROPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-24-17(23)14-12-19-18(20-13-14)21-15-8-10-22(11-9-15)16-6-4-3-5-7-16/h3-7,12-13,15H,2,8-11H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 121405200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).