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

C26H33FN8O4 — CID 141231984

IUPACtert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
SMILESCCc1cc(CNC(=O)c2cc(-c3nnn(C[C@@H]4CN(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)/t19-/m0/s1
InChIKeyDTCPBXXNMRVRRJ-IBGZPJMESA-N
MW540.60 g/mol
LogP2.71
Rot. Bonds7

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

tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate (PubChem CID 141231984) has the molecular formula C26H33FN8O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
PubChem CID141231984
Molecular FormulaC26H33FN8O4
Molecular Weight540.60 g/mol
Exact Mass540.26
IUPAC Nametert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
SMILESCCc1cc(CNC(=O)c2cc(-c3nnn(C[C@@H]4CN(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)/t19-/m0/s1
InChIKeyDTCPBXXNMRVRRJ-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-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 (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate (CID 141231984) is tert-butyl (2S)-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 (2S)-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 (2S)-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(C[C@@H]4CN(C(=O)OC(C)(C)C)CCO4)n3)nc(C)n2)ccc1F.
What is the InChIKey of tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate?
The InChIKey is DTCPBXXNMRVRRJ-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-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 (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 141231984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).