4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine

C18H15N7O2 — CID 127050051

IUPAC4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1ccc([N+](=O)[O-])cc1Nc1nccc(Nc2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C18H15N7O2/c1-11-2-4-14(25(26)27)9-16(11)22-18-19-7-6-17(23-18)21-13-3-5-15-12(8-13)10-20-24-15/h2-10H,1H3,(H,20,24)(H2,19,21,22,23)
InChIKeyNCSNRSYGBTWGSG-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.06
Rot. Bonds5

About 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine

4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 127050051) has the molecular formula C18H15N7O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID127050051
Molecular FormulaC18H15N7O2
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1ccc([N+](=O)[O-])cc1Nc1nccc(Nc2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C18H15N7O2/c1-11-2-4-14(25(26)27)9-16(11)22-18-19-7-6-17(23-18)21-13-3-5-15-12(8-13)10-20-24-15/h2-10H,1H3,(H,20,24)(H2,19,21,22,23)
InChIKeyNCSNRSYGBTWGSG-UHFFFAOYSA-N
XLogP4.06
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.06
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 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine (CID 127050051) is 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine is Cc1ccc([N+](=O)[O-])cc1Nc1nccc(Nc2ccc3[nH]ncc3c2)n1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is NCSNRSYGBTWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2/c1-11-2-4-14(25(26)27)9-16(11)22-18-19-7-6-17(23-18)21-13-3-5-15-12(8-13)10-20-24-15/h2-10H,1H3,(H,20,24)(H2,19,21,22,23).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 361.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 127050051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).