tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate

C17H22N4O2 — CID 107240029

IUPACtert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate
SMILESCc1nccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C17H22N4O2/c1-12-18-9-8-15(20-12)11-19-13-6-5-7-14(10-13)21-16(22)23-17(2,3)4/h5-10,19H,11H2,1-4H3,(H,21,22)
InChIKeyYGFGMVDDXMIVDD-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate

tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate (PubChem CID 107240029) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate
PubChem CID107240029
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate
SMILESCc1nccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C17H22N4O2/c1-12-18-9-8-15(20-12)11-19-13-6-5-7-14(10-13)21-16(22)23-17(2,3)4/h5-10,19H,11H2,1-4H3,(H,21,22)
InChIKeyYGFGMVDDXMIVDD-UHFFFAOYSA-N
XLogP3.74
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
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tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
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tert-butyl 2-[(2-methylpyrimidin-4-yl)methylamino]acetate
CID 61016078
2-methyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrimidine
CID 62749480
3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
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tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107240037
3-butan-2-yloxy-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62749146
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[2-[(2-methylpyrimidin-4-yl)methylamino]cyclopentyl]carbamate
CID 104844678
3-[2-(dimethylamino)ethoxy]-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62748054
tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate
CID 150214070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate (CID 107240029) is tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate is Cc1nccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate?
The InChIKey is YGFGMVDDXMIVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-18-9-8-15(20-12)11-19-13-6-5-7-14(10-13)21-16(22)23-17(2,3)4/h5-10,19H,11H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate?
tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107240029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).