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

C18H29N3O6 — CID 164908473

IUPACtert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCCO
InChIInChI=1S/C18H29N3O6/c1-17(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
InChIKeyZEIDJXKSDKRKIX-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-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 (PubChem CID 164908473) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-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
PubChem CID164908473
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Nametert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCCO
InChIInChI=1S/C18H29N3O6/c1-17(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
InChIKeyZEIDJXKSDKRKIX-UHFFFAOYSA-N
XLogP3.09
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164908342
[5-(3,3-Difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 169225661
3-(2,4-Dimethoxypyrimidin-5-yl)propan-1-ol
CID 124706387
3-(2,4-Dimethoxypyrimidin-5-yl)propyl acetate
CID 125494010
tert-butyl N-[3-[4-(2-hydroxyethoxy)pyrimidin-5-yl]propyl]carbamate
CID 58241892
3-(2,4-Diethoxypyrimidin-5-yl)propanoic acid
CID 68741114
Methyl 3-(2,4-dimethoxypyrimidin-5-yl)propanoate
CID 68844979
tert-butyl N-[3-[4-(2-hydroxyethoxy)pyrimidin-5-yl]propyl]carbamate;ethane
CID 144180405
tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164907999
Ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate
CID 164908159
3-(2-Amino-4-methoxypyrimidin-5-yl)propan-1-ol
CID 164908399
tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 166099994

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?
The IUPAC name of tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164908473) is tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-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?
The canonical SMILES for tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is 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?
The InChIKey is ZEIDJXKSDKRKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6/c1-17(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.
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-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 164908473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).