methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate

C13H15ClN6O4 — CID 71603217

IUPACmethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate
SMILESCCC(C(=O)OC)N(c1cnn(C)c1)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O4/c1-4-9(12(21)24-3)19(8-5-16-18(2)7-8)11-10(20(22)23)6-15-13(14)17-11/h5-7,9H,4H2,1-3H3
InChIKeyVAHDBXYSBAMNQW-UHFFFAOYSA-N
MW354.75 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate

methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate (PubChem CID 71603217) has the molecular formula C13H15ClN6O4 and a molecular weight of 354.75 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate
PubChem CID71603217
Molecular FormulaC13H15ClN6O4
Molecular Weight354.75 g/mol
Exact Mass354.08
IUPAC Namemethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate
SMILESCCC(C(=O)OC)N(c1cnn(C)c1)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O4/c1-4-9(12(21)24-3)19(8-5-16-18(2)7-8)11-10(20(22)23)6-15-13(14)17-11/h5-7,9H,4H2,1-3H3
InChIKeyVAHDBXYSBAMNQW-UHFFFAOYSA-N
XLogP1.86
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate?
The IUPAC name of methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate (CID 71603217) is methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate.
What is the SMILES notation for methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate?
The canonical SMILES for methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate is CCC(C(=O)OC)N(c1cnn(C)c1)c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate?
The InChIKey is VAHDBXYSBAMNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O4/c1-4-9(12(21)24-3)19(8-5-16-18(2)7-8)11-10(20(22)23)6-15-13(14)17-11/h5-7,9H,4H2,1-3H3.
What are the key properties of methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate?
methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate has a molecular weight of 354.75 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methylpyrazol-4-yl)amino]butanoate is sourced from PubChem (CID 71603217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).