methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate

C13H14N4O2 — CID 55109608

IUPACmethyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NCc2cncnc2)c1
InChIInChI=1S/C13H14N4O2/c1-19-13(18)17-12-4-2-3-11(5-12)16-8-10-6-14-9-15-7-10/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyHWJUXFLWWIKEKU-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.27
Rot. Bonds4

About methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate

methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate (PubChem CID 55109608) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate
PubChem CID55109608
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Namemethyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NCc2cncnc2)c1
InChIInChI=1S/C13H14N4O2/c1-19-13(18)17-12-4-2-3-11(5-12)16-8-10-6-14-9-15-7-10/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyHWJUXFLWWIKEKU-UHFFFAOYSA-N
XLogP2.27
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(pyrimidin-5-ylmethylamino)phenyl]acetamide
CID 55110274
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate
CID 115876107
N-ethyl-3-(pyrimidin-5-ylmethylamino)benzamide
CID 62758960
3-(2-methoxyethoxymethyl)-N-(pyrimidin-5-ylmethyl)aniline
CID 62759745
2-methoxy-N-[4-(pyrimidin-5-ylmethylamino)phenyl]acetamide
CID 62760279
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate
CID 55039229
3-N,3-N-dimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,3-diamine
CID 115376077
methyl N-[3-[(4-chloro-2-methylphenyl)methylamino]phenyl]carbamate
CID 104854030
tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 107239945
N-[2-methyl-4-(pyrimidin-5-ylmethylamino)phenyl]acetamide
CID 62758402

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate?
The IUPAC name of methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate (CID 55109608) is methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate?
The canonical SMILES for methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate is COC(=O)Nc1cccc(NCc2cncnc2)c1.
What is the InChIKey of methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate?
The InChIKey is HWJUXFLWWIKEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-19-13(18)17-12-4-2-3-11(5-12)16-8-10-6-14-9-15-7-10/h2-7,9,16H,8H2,1H3,(H,17,18).
What are the key properties of methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate?
methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate has a molecular weight of 258.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 55109608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).