N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide

C19H18N6O3 — CID 4271999

IUPACN-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H18N6O3/c1-12-17(25(27)28)18(22-14-6-4-3-5-7-14)24-19(20-12)23-16-10-8-15(9-11-16)21-13(2)26/h3-11H,1-2H3,(H,21,26)(H2,20,22,23,24)
InChIKeyPPOYYUORQZWNBF-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.14
Rot. Bonds6

About N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide

N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide (PubChem CID 4271999) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide
PubChem CID4271999
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC NameN-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H18N6O3/c1-12-17(25(27)28)18(22-14-6-4-3-5-7-14)24-19(20-12)23-16-10-8-15(9-11-16)21-13(2)26/h3-11H,1-2H3,(H,21,26)(H2,20,22,23,24)
InChIKeyPPOYYUORQZWNBF-UHFFFAOYSA-N
XLogP4.14
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.14
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 N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide (CID 4271999) is N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide?
The InChIKey is PPOYYUORQZWNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-12-17(25(27)28)18(22-14-6-4-3-5-7-14)24-19(20-12)23-16-10-8-15(9-11-16)21-13(2)26/h3-11H,1-2H3,(H,21,26)(H2,20,22,23,24).
What are the key properties of N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide?
N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide has a molecular weight of 378.39 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 4271999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).