2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide

C28H25N5O3 — CID 89432607

IUPAC2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Cc2nc(Nc3cccc(OC)c3)ncc2C(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H25N5O3/c1-3-26(34)30-21-12-7-9-19(15-21)16-25-24(27(35)31-20-10-5-4-6-11-20)18-29-28(33-25)32-22-13-8-14-23(17-22)36-2/h3-15,17-18H,1,16H2,2H3,(H,30,34)(H,31,35)(H,29,32,33)
InChIKeyLCPCIWPRZJNYPL-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.20
Rot. Bonds9

About 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide

2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 89432607) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID89432607
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Cc2nc(Nc3cccc(OC)c3)ncc2C(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H25N5O3/c1-3-26(34)30-21-12-7-9-19(15-21)16-25-24(27(35)31-20-10-5-4-6-11-20)18-29-28(33-25)32-22-13-8-14-23(17-22)36-2/h3-15,17-18H,1,16H2,2H3,(H,30,34)(H,31,35)(H,29,32,33)
InChIKeyLCPCIWPRZJNYPL-UHFFFAOYSA-N
XLogP5.20
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 126501952
4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 89434811
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 71556767
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
2-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313540
2-benzyl-N-(3-methoxyphenyl)benzamide
CID 26914636
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174427
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174686

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide (CID 89432607) is 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide is C=CC(=O)Nc1cccc(Cc2nc(Nc3cccc(OC)c3)ncc2C(=O)Nc2ccccc2)c1.
What is the InChIKey of 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is LCPCIWPRZJNYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-3-26(34)30-21-12-7-9-19(15-21)16-25-24(27(35)31-20-10-5-4-6-11-20)18-29-28(33-25)32-22-13-8-14-23(17-22)36-2/h3-15,17-18H,1,16H2,2H3,(H,30,34)(H,31,35)(H,29,32,33).
What are the key properties of 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide?
2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89432607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).