tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate

C17H21N3O3S — CID 170992890

IUPACtert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(SCc2ccccc2)ncc1CO
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)20-14-13(10-21)9-18-15(19-14)24-11-12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3,(H,18,19,20,22)
InChIKeySIETYJWAQCSBKJ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate

tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate (PubChem CID 170992890) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate
PubChem CID170992890
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nametert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(SCc2ccccc2)ncc1CO
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)20-14-13(10-21)9-18-15(19-14)24-11-12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3,(H,18,19,20,22)
InChIKeySIETYJWAQCSBKJ-UHFFFAOYSA-N
XLogP3.61
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-(hydroxymethyl)pyrimidin-4-yl]carbamate
CID 141329462
tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate
CID 118411498
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
CID 10671561
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-2-carboxylate
CID 178148128
1-[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]-3-(2-methoxyphenyl)urea
CID 142058599
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate (CID 170992890) is tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(SCc2ccccc2)ncc1CO.
What is the InChIKey of tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate?
The InChIKey is SIETYJWAQCSBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)20-14-13(10-21)9-18-15(19-14)24-11-12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3,(H,18,19,20,22).
What are the key properties of tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate?
tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 170992890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).