4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide

C26H26N4O2 — CID 20966085

IUPAC4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide
SMILESCc1cccc(Nc2nc(C(=O)NCc3ccc(OC(C)C)cc3)nc3ccccc23)c1
InChIInChI=1S/C26H26N4O2/c1-17(2)32-21-13-11-19(12-14-21)16-27-26(31)25-29-23-10-5-4-9-22(23)24(30-25)28-20-8-6-7-18(3)15-20/h4-15,17H,16H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyNNNNFURYXKCXOI-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.40
Rot. Bonds7

About 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide

4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide (PubChem CID 20966085) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide
PubChem CID20966085
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide
SMILESCc1cccc(Nc2nc(C(=O)NCc3ccc(OC(C)C)cc3)nc3ccccc23)c1
InChIInChI=1S/C26H26N4O2/c1-17(2)32-21-13-11-19(12-14-21)16-27-26(31)25-29-23-10-5-4-9-22(23)24(30-25)28-20-8-6-7-18(3)15-20/h4-15,17H,16H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyNNNNFURYXKCXOI-UHFFFAOYSA-N
XLogP5.40
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide
CID 20966082
N-ethyl-4-(3-methylanilino)quinazoline-2-carboxamide
CID 20966077
N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide
CID 93059151
4-(3-methylanilino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline-2-carboxamide
CID 53029202
6-methyl-N-[(3-methylphenyl)methyl]-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109327749
N-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 50798269
4-(4-ethylanilino)-N-[(2-fluorophenyl)methyl]quinazoline-2-carboxamide
CID 53020396
2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46592887
2-N-(3-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690518
4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 53020411
N-benzyl-3-[[2-(4-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54822226
N-[(3-methylphenyl)methyl]-2-(4-propan-2-yloxyanilino)pyridine-4-carboxamide
CID 109169793

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide?
The IUPAC name of 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide (CID 20966085) is 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide.
What is the SMILES notation for 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide?
The canonical SMILES for 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide is Cc1cccc(Nc2nc(C(=O)NCc3ccc(OC(C)C)cc3)nc3ccccc23)c1.
What is the InChIKey of 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide?
The InChIKey is NNNNFURYXKCXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-17(2)32-21-13-11-19(12-14-21)16-27-26(31)25-29-23-10-5-4-9-22(23)24(30-25)28-20-8-6-7-18(3)15-20/h4-15,17H,16H2,1-3H3,(H,27,31)(H,28,29,30).
What are the key properties of 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide?
4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide is sourced from PubChem (CID 20966085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).