methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen

C15H17N3O3 — CID 142290980

IUPACmethyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen
SMILESCOC(=O)c1ccc(C(=O)NCc2ccnc(C)n2)cc1.[H][H]
InChIInChI=1S/C15H15N3O3.H2/c1-10-16-8-7-13(18-10)9-17-14(19)11-3-5-12(6-4-11)15(20)21-2;/h3-8H,9H2,1-2H3,(H,17,19);1H
InChIKeyVVNDHCCBYMWSOJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.75
Rot. Bonds4

About methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen

methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen (PubChem CID 142290980) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen
PubChem CID142290980
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen
SMILESCOC(=O)c1ccc(C(=O)NCc2ccnc(C)n2)cc1.[H][H]
InChIInChI=1S/C15H15N3O3.H2/c1-10-16-8-7-13(18-10)9-17-14(19)11-3-5-12(6-4-11)15(20)21-2;/h3-8H,9H2,1-2H3,(H,17,19);1H
InChIKeyVVNDHCCBYMWSOJ-UHFFFAOYSA-N
XLogP1.75
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 61053110
3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 79467462
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 103752547
methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62748228
4-bromo-3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 80972967
3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 61138905
4-amino-3,5-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 82832714
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998603
5,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-carboxamide
CID 47298865
N-[(2-methylpyrimidin-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47292400
2-chloro-6-hydrazinyl-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 62236272

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen?
The IUPAC name of methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen (CID 142290980) is methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen.
What is the SMILES notation for methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen?
The canonical SMILES for methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen is COC(=O)c1ccc(C(=O)NCc2ccnc(C)n2)cc1.[H][H].
What is the InChIKey of methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen?
The InChIKey is VVNDHCCBYMWSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3.H2/c1-10-16-8-7-13(18-10)9-17-14(19)11-3-5-12(6-4-11)15(20)21-2;/h3-8H,9H2,1-2H3,(H,17,19);1H.
What are the key properties of methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen?
methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen has a molecular weight of 287.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen is sourced from PubChem (CID 142290980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).