tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H36N4O5 — CID 161282190

IUPACtert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=CCc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2c(OC(C)(C)C)nc(C)nc12
InChIInChI=1S/C25H36N4O5/c1-12-13-16-14-26-19(17-18(16)27-15(2)28-20(17)32-23(3,4)5)29(21(30)33-24(6,7)8)22(31)34-25(9,10)11/h12,14H,1,13H2,2-11H3
InChIKeyVFFWBEGQLOBFEC-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 161282190) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID161282190
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Nametert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=CCc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2c(OC(C)(C)C)nc(C)nc12
InChIInChI=1S/C25H36N4O5/c1-12-13-16-14-26-19(17-18(16)27-15(2)28-20(17)32-23(3,4)5)29(21(30)33-24(6,7)8)22(31)34-25(9,10)11/h12,14H,1,13H2,2-11H3
InChIKeyVFFWBEGQLOBFEC-UHFFFAOYSA-N
XLogP5.92
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate
CID 176622810
tert-butyl 3-prop-2-enylpyridine-2-carboxylate
CID 139490009
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate
CID 70097498
tert-butyl N-[6-(2-hydroxyethyl)-3-methoxypyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170329086
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid
CID 165400857
tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate
CID 102140638
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 162772708
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
CID 118125606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 161282190) is tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=CCc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2c(OC(C)(C)C)nc(C)nc12.
What is the InChIKey of tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VFFWBEGQLOBFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-12-13-16-14-26-19(17-18(16)27-15(2)28-20(17)32-23(3,4)5)29(21(30)33-24(6,7)8)22(31)34-25(9,10)11/h12,14H,1,13H2,2-11H3.
What are the key properties of tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 161282190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).