tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate

C26H33FN8O4 — CID 68772692

IUPACtert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
SMILESCCc1cc(CNC(=O)c2cc(-c3nnn(CC4CN(C(=O)OC(C)(C)C)CCO4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C26H33FN8O4/c1-6-18-11-17(7-8-20(18)27)13-28-24(36)22-12-21(29-16(2)30-22)23-31-33-35(32-23)15-19-14-34(9-10-38-19)25(37)39-26(3,4)5/h7-8,11-12,19H,6,9-10,13-15H2,1-5H3,(H,28,36)
InChIKeyDTCPBXXNMRVRRJ-UHFFFAOYSA-N
MW540.60 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate (PubChem CID 68772692) has the molecular formula C26H33FN8O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
PubChem CID68772692
Molecular FormulaC26H33FN8O4
Molecular Weight540.60 g/mol
Exact Mass540.26
IUPAC Nametert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
SMILESCCc1cc(CNC(=O)c2cc(-c3nnn(CC4CN(C(=O)OC(C)(C)C)CCO4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C26H33FN8O4/c1-6-18-11-17(7-8-20(18)27)13-28-24(36)22-12-21(29-16(2)30-22)23-31-33-35(32-23)15-19-14-34(9-10-38-19)25(37)39-26(3,4)5/h7-8,11-12,19H,6,9-10,13-15H2,1-5H3,(H,28,36)
InChIKeyDTCPBXXNMRVRRJ-UHFFFAOYSA-N
XLogP2.71
TPSA137.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 141231984
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[2-[[(2S)-morpholin-2-yl]methyl]tetrazol-5-yl]pyrimidine-4-carboxamide
CID 68777056
methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate
CID 90993165
tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate
CID 143754080
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70265794
6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68741591
6-[2-[[(5R)-5-ethyl-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 59487483
6-[2-[[(1S,3R)-3-acetamidocyclopentyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68776666
6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
CID 70267829
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-(3-hydroxy-2-methylpropyl)tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 68774769
6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70268887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate (CID 68772692) is tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate is CCc1cc(CNC(=O)c2cc(-c3nnn(CC4CN(C(=O)OC(C)(C)C)CCO4)n3)nc(C)n2)ccc1F.
What is the InChIKey of tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate?
The InChIKey is DTCPBXXNMRVRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8O4/c1-6-18-11-17(7-8-20(18)27)13-28-24(36)22-12-21(29-16(2)30-22)23-31-33-35(32-23)15-19-14-34(9-10-38-19)25(37)39-26(3,4)5/h7-8,11-12,19H,6,9-10,13-15H2,1-5H3,(H,28,36).
What are the key properties of tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 68772692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).