tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C36H56N6O12 — CID 175788840

IUPACtert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC=O.COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCCO
InChIInChI=1S/C18H29N3O6.C18H27N3O6/c2*1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)14-19-11-12(9-8-10-22)13(20-14)25-7/h11,22H,8-10H2,1-7H3;10-11H,8-9H2,1-7H3
InChIKeyQLGZVWXYMFWOTK-UHFFFAOYSA-N
MW764.87 g/mol
LogP6.38
Rot. Bonds10

About tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 175788840) has the molecular formula C36H56N6O12 and a molecular weight of 764.87 g/mol. Its IUPAC name is tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID175788840
Molecular FormulaC36H56N6O12
Molecular Weight764.87 g/mol
Exact Mass764.40
IUPAC Nametert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC=O.COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCCO
InChIInChI=1S/C18H29N3O6.C18H27N3O6/c2*1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)14-19-11-12(9-8-10-22)13(20-14)25-7/h11,22H,8-10H2,1-7H3;10-11H,8-9H2,1-7H3
InChIKeyQLGZVWXYMFWOTK-UHFFFAOYSA-N
XLogP6.38
TPSA219.00 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 175788840) is tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC=O.COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCCO.
What is the InChIKey of tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QLGZVWXYMFWOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6.C18H27N3O6/c2*1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)14-19-11-12(9-8-10-22)13(20-14)25-7/h11,22H,8-10H2,1-7H3;10-11H,8-9H2,1-7H3.
What are the key properties of tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 764.87 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 175788840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).