methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate

C14H15N5O4 — CID 127049587

IUPACmethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1nc(Nc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-18(9-12(20)23-2)13-11(19(21)22)8-15-14(17-13)16-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,15,16,17)
InChIKeyUJVULXONSXMWHR-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.74
Rot. Bonds6

About methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate

methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate (PubChem CID 127049587) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate
PubChem CID127049587
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1nc(Nc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-18(9-12(20)23-2)13-11(19(21)22)8-15-14(17-13)16-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,15,16,17)
InChIKeyUJVULXONSXMWHR-UHFFFAOYSA-N
XLogP1.74
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 3437523
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CID 3727069
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CID 4153654
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CID 536729
CID 536729
CID 3309390
CID 3309390
CID 3722651
CID 3722651
CID 2960581
CID 2960581
CID 3094436
CID 3094436
CID 3293631
CID 3293631
CID 3818017
CID 3818017
CID 4566182
CID 4566182

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate?
The IUPAC name of methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate (CID 127049587) is methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate is COC(=O)CN(C)c1nc(Nc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate?
The InChIKey is UJVULXONSXMWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-18(9-12(20)23-2)13-11(19(21)22)8-15-14(17-13)16-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate?
methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate has a molecular weight of 317.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-anilino-5-nitropyrimidin-4-yl)-methylamino]acetate is sourced from PubChem (CID 127049587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).