N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide

C25H29N5O2 — CID 11711699

IUPACN-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCNc1cc(Oc2ccc3c(c2)CCCN3C(=O)Nc2ccc(C(C)(C)C)cc2)ncn1
InChIInChI=1S/C25H29N5O2/c1-25(2,3)18-7-9-19(10-8-18)29-24(31)30-13-5-6-17-14-20(11-12-21(17)30)32-23-15-22(26-4)27-16-28-23/h7-12,14-16H,5-6,13H2,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyIXVCTGATSMXMNN-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.59
Rot. Bonds4

About N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide

N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 11711699) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID11711699
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC NameN-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCNc1cc(Oc2ccc3c(c2)CCCN3C(=O)Nc2ccc(C(C)(C)C)cc2)ncn1
InChIInChI=1S/C25H29N5O2/c1-25(2,3)18-7-9-19(10-8-18)29-24(31)30-13-5-6-17-14-20(11-12-21(17)30)32-23-15-22(26-4)27-16-28-23/h7-12,14-16H,5-6,13H2,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyIXVCTGATSMXMNN-UHFFFAOYSA-N
XLogP5.59
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596386
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596417
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596340
2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 67530725
5-[6-(2-methoxyacetyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596395
7-methoxy-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 23032395
6-chloro-N-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 134093336
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
5-(6-aminopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carboxylic acid
CID 67530679
N-(4-fluorophenyl)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydroindole-1-carboxamide
CID 90939443
N-cyclopentyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 38198162
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 146174172

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide (CID 11711699) is N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide is CNc1cc(Oc2ccc3c(c2)CCCN3C(=O)Nc2ccc(C(C)(C)C)cc2)ncn1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is IXVCTGATSMXMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-25(2,3)18-7-9-19(10-8-18)29-24(31)30-13-5-6-17-14-20(11-12-21(17)30)32-23-15-22(26-4)27-16-28-23/h7-12,14-16H,5-6,13H2,1-4H3,(H,29,31)(H,26,27,28).
What are the key properties of N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide?
N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 11711699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).