methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate

C16H18N4O4 — CID 133301364

IUPACmethyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
SMILESCOC(=O)C(C)CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O4/c1-10(16(21)24-3)9-17-14-7-11(2)18-15(19-14)12-5-4-6-13(8-12)20(22)23/h4-8,10H,9H2,1-3H3,(H,17,18,19)
InChIKeyUNHZCVHSXTYMEZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate

methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate (PubChem CID 133301364) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
PubChem CID133301364
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namemethyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
SMILESCOC(=O)C(C)CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O4/c1-10(16(21)24-3)9-17-14-7-11(2)18-15(19-14)12-5-4-6-13(8-12)20(22)23/h4-8,10H,9H2,1-3H3,(H,17,18,19)
InChIKeyUNHZCVHSXTYMEZ-UHFFFAOYSA-N
XLogP2.58
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453
3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400183
2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 133346925
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181
N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133336545
6-methyl-2-(3-nitrophenyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 133305893

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate (CID 133301364) is methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate is COC(=O)C(C)CNc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate?
The InChIKey is UNHZCVHSXTYMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10(16(21)24-3)9-17-14-7-11(2)18-15(19-14)12-5-4-6-13(8-12)20(22)23/h4-8,10H,9H2,1-3H3,(H,17,18,19).
What are the key properties of methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate?
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate has a molecular weight of 330.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 133301364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).