N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

C22H22N6O4 — CID 118352164

IUPACN-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1
InChIInChI=1S/C22H22N6O4/c1-4-20(29)24-14-6-5-7-15(12-14)25-22(30)28-19-10-11-23-21(27-19)26-17-9-8-16(31-2)13-18(17)32-3/h4-13H,1H2,2-3H3,(H,24,29)(H3,23,25,26,27,28,30)
InChIKeyIZXAWICOIQJFFX-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.01
Rot. Bonds8

About N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 118352164) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID118352164
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC NameN-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1
InChIInChI=1S/C22H22N6O4/c1-4-20(29)24-14-6-5-7-15(12-14)25-22(30)28-19-10-11-23-21(27-19)26-17-9-8-16(31-2)13-18(17)32-3/h4-13H,1H2,2-3H3,(H,24,29)(H3,23,25,26,27,28,30)
InChIKeyIZXAWICOIQJFFX-UHFFFAOYSA-N
XLogP4.01
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Spebrutinib
CID 59174488
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 59
CID 5330245
Bisanilinopyrimidine, 6f
CID 70702137
Egfr-IN-1
CID 86303858
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 118727100
2,4-Bisanilinopyrimidine, 29
CID 44224084
N-[3-[[5-chloro-2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989334
3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11501360
1-(4-ethoxyphenyl)-3-ethyl-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11675165

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (CID 118352164) is N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is IZXAWICOIQJFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-4-20(29)24-14-6-5-7-15(12-14)25-22(30)28-19-10-11-23-21(27-19)26-17-9-8-16(31-2)13-18(17)32-3/h4-13H,1H2,2-3H3,(H,24,29)(H3,23,25,26,27,28,30).
What are the key properties of N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 434.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 118352164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).