methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate

C27H40N4O7 — CID 134568931

IUPACmethyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate
SMILESCCCCNc1nc(N(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)ncc1OCc1cccc(C(=O)OC)c1
InChIInChI=1S/C27H40N4O7/c1-9-10-14-28-21-20(36-17-18-12-11-13-19(15-18)22(32)35-8)16-29-23(30-21)31(24(33)37-26(2,3)4)25(34)38-27(5,6)7/h11-13,15-16,24,33H,9-10,14,17H2,1-8H3,(H,28,29,30)
InChIKeyBHYFAFIUEFELQU-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.89
Rot. Bonds11

About methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate

methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate (PubChem CID 134568931) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate
PubChem CID134568931
Molecular FormulaC27H40N4O7
Molecular Weight532.64 g/mol
Exact Mass532.29
IUPAC Namemethyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate
SMILESCCCCNc1nc(N(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)ncc1OCc1cccc(C(=O)OC)c1
InChIInChI=1S/C27H40N4O7/c1-9-10-14-28-21-20(36-17-18-12-11-13-19(15-18)22(32)35-8)16-29-23(30-21)31(24(33)37-26(2,3)4)25(34)38-27(5,6)7/h11-13,15-16,24,33H,9-10,14,17H2,1-8H3,(H,28,29,30)
InChIKeyBHYFAFIUEFELQU-UHFFFAOYSA-N
XLogP4.89
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70856127
methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
CID 126680550
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
CID 68667374
methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
CID 147453813
methyl 3-[[2-(difluoromethyl)phenoxy]methyl]benzoate
CID 155146099
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
methyl 3-[(5-amino-2,3-dihydro-1H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzoate
CID 126680549
tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate
CID 75478270
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl 3-propylbenzoate
CID 12861009
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate (CID 134568931) is methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate is CCCCNc1nc(N(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)ncc1OCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate?
The InChIKey is BHYFAFIUEFELQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O7/c1-9-10-14-28-21-20(36-17-18-12-11-13-19(15-18)22(32)35-8)16-29-23(30-21)31(24(33)37-26(2,3)4)25(34)38-27(5,6)7/h11-13,15-16,24,33H,9-10,14,17H2,1-8H3,(H,28,29,30).
What are the key properties of methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate?
methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate has a molecular weight of 532.64 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate is sourced from PubChem (CID 134568931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).