2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid

C14H14ClN5O4 — CID 68581957

IUPAC2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H14ClN5O4/c1-14(2,12(21)22)19-11-10(20(23)24)7-16-13(18-11)17-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H,21,22)(H2,16,17,18,19)
InChIKeyBHJJTNZJFNCNIX-UHFFFAOYSA-N
MW351.75 g/mol
LogP3.06
Rot. Bonds6

About 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid

2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid (PubChem CID 68581957) has the molecular formula C14H14ClN5O4 and a molecular weight of 351.75 g/mol. Its IUPAC name is 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
PubChem CID68581957
Molecular FormulaC14H14ClN5O4
Molecular Weight351.75 g/mol
Exact Mass351.07
IUPAC Name2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H14ClN5O4/c1-14(2,12(21)22)19-11-10(20(23)24)7-16-13(18-11)17-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H,21,22)(H2,16,17,18,19)
InChIKeyBHJJTNZJFNCNIX-UHFFFAOYSA-N
XLogP3.06
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.06
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid (CID 68581957) is 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid is CC(C)(Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid?
The InChIKey is BHJJTNZJFNCNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4/c1-14(2,12(21)22)19-11-10(20(23)24)7-16-13(18-11)17-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H,21,22)(H2,16,17,18,19).
What are the key properties of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid?
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid has a molecular weight of 351.75 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 68581957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).