methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate

C15H17N5O4 — CID 133466607

IUPACmethyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ncc([N+](=O)[O-])c(N)n2)cc1
InChIInChI=1S/C15H17N5O4/c1-9(14(21)24-2)7-10-3-5-11(6-4-10)18-15-17-8-12(20(22)23)13(16)19-15/h3-6,8-9H,7H2,1-2H3,(H3,16,17,18,19)
InChIKeyFLSARLFVMKYKRV-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.06
Rot. Bonds6

About methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate

methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate (PubChem CID 133466607) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
PubChem CID133466607
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Namemethyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ncc([N+](=O)[O-])c(N)n2)cc1
InChIInChI=1S/C15H17N5O4/c1-9(14(21)24-2)7-10-3-5-11(6-4-10)18-15-17-8-12(20(22)23)13(16)19-15/h3-6,8-9H,7H2,1-2H3,(H3,16,17,18,19)
InChIKeyFLSARLFVMKYKRV-UHFFFAOYSA-N
XLogP2.06
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 68580617
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
CID 122064259
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine
CID 133331779
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate (CID 133466607) is methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(Nc2ncc([N+](=O)[O-])c(N)n2)cc1.
What is the InChIKey of methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate?
The InChIKey is FLSARLFVMKYKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-9(14(21)24-2)7-10-3-5-11(6-4-10)18-15-17-8-12(20(22)23)13(16)19-15/h3-6,8-9H,7H2,1-2H3,(H3,16,17,18,19).
What are the key properties of methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate?
methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate has a molecular weight of 331.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 133466607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).