ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

C21H23FN6O2 — CID 15407403

IUPACethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC1
InChIInChI=1S/C21H23FN6O2/c1-2-30-21(29)27-11-8-16(9-12-27)28-13-25-18(14-3-5-15(22)6-4-14)19(28)17-7-10-24-20(23)26-17/h3-7,10,13,16H,2,8-9,11-12H2,1H3,(H2,23,24,26)
InChIKeyWNZMTWAJENZPDM-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.52
Rot. Bonds4

About ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 15407403) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID15407403
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Nameethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC1
InChIInChI=1S/C21H23FN6O2/c1-2-30-21(29)27-11-8-16(9-12-27)28-13-25-18(14-3-5-15(22)6-4-14)19(28)17-7-10-24-20(23)26-17/h3-7,10,13,16H,2,8-9,11-12H2,1H3,(H2,23,24,26)
InChIKeyWNZMTWAJENZPDM-UHFFFAOYSA-N
XLogP3.52
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

SB-220025
CID 5164
4-(1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 5172
SB 239063
CID 5166
PF-670462
CID 51049607
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
Gsk-3494245
CID 126571915
VK-19911
CID 9797240
SB-242235
CID 9863367
4-(3-cyclohexyl-5-(4-fluoro-phenyl)-3H-imidazol-4-yl)pyrimidin-2-ylamine
CID 11681588
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 137701509

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (CID 15407403) is ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC1.
What is the InChIKey of ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WNZMTWAJENZPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-2-30-21(29)27-11-8-16(9-12-27)28-13-25-18(14-3-5-15(22)6-4-14)19(28)17-7-10-24-20(23)26-17/h3-7,10,13,16H,2,8-9,11-12H2,1H3,(H2,23,24,26).
What are the key properties of ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15407403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).