[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C14H21N3O6 — CID 169225638

IUPAC[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1nc(N(C(=O)O)C(=O)OC(C)(C)C)ncc1CCCO
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-13(21)17(12(19)20)11-15-8-9(6-5-7-18)10(16-11)22-4/h8,18H,5-7H2,1-4H3,(H,19,20)
InChIKeyXALWOKDXBPOYNI-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.83
Rot. Bonds5

About [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 169225638) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID169225638
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1nc(N(C(=O)O)C(=O)OC(C)(C)C)ncc1CCCO
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-13(21)17(12(19)20)11-15-8-9(6-5-7-18)10(16-11)22-4/h8,18H,5-7H2,1-4H3,(H,19,20)
InChIKeyXALWOKDXBPOYNI-UHFFFAOYSA-N
XLogP1.83
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid 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
1-Butyl-4-(2,4-dimethoxypyrimidin-5-yl)piperidin-4-ol
CID 92421147
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

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 169225638) is [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COc1nc(N(C(=O)O)C(=O)OC(C)(C)C)ncc1CCCO.
What is the InChIKey of [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is XALWOKDXBPOYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-14(2,3)23-13(21)17(12(19)20)11-15-8-9(6-5-7-18)10(16-11)22-4/h8,18H,5-7H2,1-4H3,(H,19,20).
What are the key properties of [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 327.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 169225638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).