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

C22H23N5O — CID 174897279

IUPACN-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C22H23N5O/c1-15(2)21(28)23-14-17-8-7-11-19(12-17)25-20-16(3)13-24-22(27-20)26-18-9-5-4-6-10-18/h4-13H,1,14H2,2-3H3,(H,23,28)(H2,24,25,26,27)
InChIKeyQIYWDNWVPOSJRT-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.46
Rot. Bonds7

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

N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide (PubChem CID 174897279) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
PubChem CID174897279
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C22H23N5O/c1-15(2)21(28)23-14-17-8-7-11-19(12-17)25-20-16(3)13-24-22(27-20)26-18-9-5-4-6-10-18/h4-13H,1,14H2,2-3H3,(H,23,28)(H2,24,25,26,27)
InChIKeyQIYWDNWVPOSJRT-UHFFFAOYSA-N
XLogP4.46
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.46
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

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44595118
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
CID 123237874

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide (CID 174897279) is N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.
What is the InChIKey of N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide?
The InChIKey is QIYWDNWVPOSJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15(2)21(28)23-14-17-8-7-11-19(12-17)25-20-16(3)13-24-22(27-20)26-18-9-5-4-6-10-18/h4-13H,1,14H2,2-3H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide?
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide has a molecular weight of 373.46 g/mol, XLogP of 4.46, 7 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]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 174897279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).