ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

C28H29F2N7O3 — CID 166611319

IUPACethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)c(F)c4)nn3)CC2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C28H29F2N7O3/c1-4-40-27(38)25-18(2)31-28(32-26(25)19-5-8-22(39-3)9-6-19)36-13-11-35(12-14-36)16-20-17-37(34-33-20)21-7-10-23(29)24(30)15-21/h5-10,15,17H,4,11-14,16H2,1-3H3
InChIKeyGEVLXAXOAYPUAL-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.82
Rot. Bonds8

About ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 166611319) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID166611319
Molecular FormulaC28H29F2N7O3
Molecular Weight549.58 g/mol
Exact Mass549.23
IUPAC Nameethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)c(F)c4)nn3)CC2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C28H29F2N7O3/c1-4-40-27(38)25-18(2)31-28(32-26(25)19-5-8-22(39-3)9-6-19)36-13-11-35(12-14-36)16-20-17-37(34-33-20)21-7-10-23(29)24(30)15-21/h5-10,15,17H,4,11-14,16H2,1-3H3
InChIKeyGEVLXAXOAYPUAL-UHFFFAOYSA-N
XLogP3.82
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

US9765058, Example 2-2-9
CID 86580571
Ethyl 11-[(4-methoxyphenyl)methyl]-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylate
CID 10202697
8-(2-Fluoro-benzyl)-2-(4-methoxy-phenyl)-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-5-oxo-5,8-dihydro-imidazo[1,2-a]pyrimidine-6-carboxylic acid ethyl ester
CID 44309582
N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 2998727
(4-methoxyphenyl){1-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1H-1,2,3-triazol-4-yl}methanone
CID 3845874
[1-Benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 16297716
[1-Benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 16298601
8-(2-Fluoro-benzyl)-2,6-bis-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309390
8-(2-Fluoro-benzyl)-6-(3-fluoro-phenyl)-2-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309617
ethyl 4-(4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidin-2-yloxy)benzoate
CID 54581453
Methyl 2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59191496
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (CID 166611319) is ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)c(F)c4)nn3)CC2)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is GEVLXAXOAYPUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c1-4-40-27(38)25-18(2)31-28(32-26(25)19-5-8-22(39-3)9-6-19)36-13-11-35(12-14-36)16-20-17-37(34-33-20)21-7-10-23(29)24(30)15-21/h5-10,15,17H,4,11-14,16H2,1-3H3.
What are the key properties of ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 549.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 166611319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).