methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate

C14H21N3O6 — CID 170832490

IUPACmethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C(O)C(O)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-13(21)17-7-9(18)10(19)8-5-15-11(16-6-8)12(20)22-4/h5-6,9-10,18-19H,7H2,1-4H3,(H,17,21)
InChIKeyVZXUQVDTWBZNKG-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.18
Rot. Bonds5

About methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate

methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate (PubChem CID 170832490) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
PubChem CID170832490
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Namemethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C(O)C(O)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-13(21)17-7-9(18)10(19)8-5-15-11(16-6-8)12(20)22-4/h5-6,9-10,18-19H,7H2,1-4H3,(H,17,21)
InChIKeyVZXUQVDTWBZNKG-UHFFFAOYSA-N
XLogP0.18
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]pyrimidine-2-carboxylate
CID 171858316
tert-butyl N-[3-[6-(dimethylamino)-3-pyridinyl]-2,3-dihydroxypropyl]carbamate
CID 170832092
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
3-chloro-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridine-2-carboxylic acid
CID 170832541
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524
tert-butyl N-[2,3-dihydroxy-3-(1-propylpyrazol-4-yl)propyl]carbamate
CID 170831773
tert-butyl N-[3-(1,3-benzothiazol-6-yl)-2,3-dihydroxypropyl]carbamate
CID 170832282

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate (CID 170832490) is methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate is COC(=O)c1ncc(C(O)C(O)CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate?
The InChIKey is VZXUQVDTWBZNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-14(2,3)23-13(21)17-7-9(18)10(19)8-5-15-11(16-6-8)12(20)22-4/h5-6,9-10,18-19H,7H2,1-4H3,(H,17,21).
What are the key properties of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate?
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 170832490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).