N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

C20H19N5O — CID 44545847

IUPACN-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C20H19N5O/c1-3-18(26)22-16-10-7-11-17(12-16)23-19-14(2)13-21-20(25-19)24-15-8-5-4-6-9-15/h3-13H,1H2,2H3,(H,22,26)(H2,21,23,24,25)
InChIKeyZKGDYELRUUQVJF-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.40
Rot. Bonds6

About N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 44545847) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID44545847
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC NameN-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C20H19N5O/c1-3-18(26)22-16-10-7-11-17(12-16)23-19-14(2)13-21-20(25-19)24-15-8-5-4-6-9-15/h3-13H,1H2,2H3,(H,22,26)(H2,21,23,24,25)
InChIKeyZKGDYELRUUQVJF-UHFFFAOYSA-N
XLogP4.40
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
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Pyrido[2,3-d]pyrimidin-7-one deriv. 26
CID 5328639

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 44545847) is N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.
What is the InChIKey of N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is ZKGDYELRUUQVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-3-18(26)22-16-10-7-11-17(12-16)23-19-14(2)13-21-20(25-19)24-15-8-5-4-6-9-15/h3-13H,1H2,2H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 345.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 44545847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).