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

C21H21N5O — CID 44594548

IUPACN-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C21H21N5O/c1-4-19(27)23-17-11-8-12-18(13-17)26(3)20-15(2)14-22-21(25-20)24-16-9-6-5-7-10-16/h4-14H,1H2,2-3H3,(H,23,27)(H,22,24,25)
InChIKeyTUZKCSVRJPNLQM-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.42
Rot. Bonds6

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

N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide (PubChem CID 44594548) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide
PubChem CID44594548
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC NameN-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C21H21N5O/c1-4-19(27)23-17-11-8-12-18(13-17)26(3)20-15(2)14-22-21(25-20)24-16-9-6-5-7-10-16/h4-14H,1H2,2-3H3,(H,23,27)(H,22,24,25)
InChIKeyTUZKCSVRJPNLQM-UHFFFAOYSA-N
XLogP4.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide (CID 44594548) is N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccccc3)ncc2C)c1.
What is the InChIKey of N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide?
The InChIKey is TUZKCSVRJPNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-4-19(27)23-17-11-8-12-18(13-17)26(3)20-15(2)14-22-21(25-20)24-16-9-6-5-7-10-16/h4-14H,1H2,2-3H3,(H,23,27)(H,22,24,25).
What are the key properties of N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide?
N-[3-[(2-anilino-5-methylpyrimidin-4-yl)-methylamino]phenyl]prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 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)-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 44594548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).