tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate

C26H33FN4O3 — CID 175662740

IUPACtert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate
SMILESCc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)/C(=C/N(C)C)c1ccc(F)cc1
InChIInChI=1S/C26H33FN4O3/c1-17-21(23(32)22(16-30(5)6)18-7-9-20(27)10-8-18)15-28-24(29-17)19-11-13-31(14-12-19)25(33)34-26(2,3)4/h7-10,15-16,19H,11-14H2,1-6H3/b22-16+
InChIKeyZEMQRLAZRQUZQP-CJLVFECKSA-N
MW468.57 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 175662740) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID175662740
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Nametert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate
SMILESCc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)/C(=C/N(C)C)c1ccc(F)cc1
InChIInChI=1S/C26H33FN4O3/c1-17-21(23(32)22(16-30(5)6)18-7-9-20(27)10-8-18)15-28-24(29-17)19-11-13-31(14-12-19)25(33)34-26(2,3)4/h7-10,15-16,19H,11-14H2,1-6H3/b22-16+
InChIKeyZEMQRLAZRQUZQP-CJLVFECKSA-N
XLogP4.82
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 25005270
1-[(5-Benzoyl-4-ethylpyrimidin-2-yl)-methylamino]-3-methylpyrrole-2,5-dione
CID 44319962
7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-quinazolin-5-one
CID 45483246
7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 45483288
7-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 45483329
N,N-dimethyl-2,4-diphenylpyrimidine-5-carboxamide
CID 1470760
4-[Cyclopropyl[4-(5-pyrimidinyl)benzoyl]amino]-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 89995543
4-{Cyclopropyl-[4-(5-methyl-pyrimidin-4-yl)-benzoyl]-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 89995649
2-[4-(3-carbamoylphenyl)-1-(2-methylpentyl)piperidin-4-yl]-N,N-diethylpyrimidine-5-carboxamide
CID 90667280
Tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate (CID 175662740) is tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate is Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)/C(=C/N(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is ZEMQRLAZRQUZQP-CJLVFECKSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-17-21(23(32)22(16-30(5)6)18-7-9-20(27)10-8-18)15-28-24(29-17)19-11-13-31(14-12-19)25(33)34-26(2,3)4/h7-10,15-16,19H,11-14H2,1-6H3/b22-16+.
What are the key properties of tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enoyl]-4-methylpyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175662740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).