methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate

C14H21N3O5S — CID 122417195

IUPACmethyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(OC)ncc1SCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O5S/c1-14(2,3)22-13(19)15-6-7-23-9-8-16-12(21-5)17-10(9)11(18)20-4/h8H,6-7H2,1-5H3,(H,15,19)
InChIKeyOBYROAHETWQUDN-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.89
Rot. Bonds6

About methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate

methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate (PubChem CID 122417195) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate
PubChem CID122417195
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Namemethyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(OC)ncc1SCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O5S/c1-14(2,3)22-13(19)15-6-7-23-9-8-16-12(21-5)17-10(9)11(18)20-4/h8H,6-7H2,1-5H3,(H,15,19)
InChIKeyOBYROAHETWQUDN-UHFFFAOYSA-N
XLogP1.89
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2,4-dimethoxypyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832495
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
CID 171885516
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
CID 58430351
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
CID 103702920
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate (CID 122417195) is methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate is COC(=O)c1nc(OC)ncc1SCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate?
The InChIKey is OBYROAHETWQUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-14(2,3)22-13(19)15-6-7-23-9-8-16-12(21-5)17-10(9)11(18)20-4/h8H,6-7H2,1-5H3,(H,15,19).
What are the key properties of methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate?
methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 122417195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).