N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C21H21N5O3 — CID 118034141

IUPACN-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nccc(N(C)c2cc(O)cc(OC)c2)n1
InChIInChI=1S/C21H21N5O3/c1-4-20(28)23-17-7-5-6-8-18(17)24-21-22-10-9-19(25-21)26(2)14-11-15(27)13-16(12-14)29-3/h4-13,27H,1H2,2-3H3,(H,23,28)(H,22,24,25)
InChIKeyVLDWZBSFPGUJCH-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.83
Rot. Bonds7

About N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118034141) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID118034141
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nccc(N(C)c2cc(O)cc(OC)c2)n1
InChIInChI=1S/C21H21N5O3/c1-4-20(28)23-17-7-5-6-8-18(17)24-21-22-10-9-19(25-21)26(2)14-11-15(27)13-16(12-14)29-3/h4-13,27H,1H2,2-3H3,(H,23,28)(H,22,24,25)
InChIKeyVLDWZBSFPGUJCH-UHFFFAOYSA-N
XLogP3.83
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[7-amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 90437251
benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 121426121
N-[2-[4-(dimethylamino)-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155538664
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538722
2-N-(2-ethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902024
N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141418191
2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
CID 130412802
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 129077091
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155563732
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118034141) is N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nccc(N(C)c2cc(O)cc(OC)c2)n1.
What is the InChIKey of N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is VLDWZBSFPGUJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-20(28)23-17-7-5-6-8-18(17)24-21-22-10-9-19(25-21)26(2)14-11-15(27)13-16(12-14)29-3/h4-13,27H,1H2,2-3H3,(H,23,28)(H,22,24,25).
What are the key properties of N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 391.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118034141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).