1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid

C20H22N4O3 — CID 139527910

IUPAC1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2C(Nc2nccc(C)n2)CC1C1CC1
InChIInChI=1S/C20H22N4O3/c1-11-7-8-21-20(22-11)23-16-10-18(13-3-4-13)24(12(2)25)17-6-5-14(19(26)27)9-15(16)17/h5-9,13,16,18H,3-4,10H2,1-2H3,(H,26,27)(H,21,22,23)
InChIKeyWPFOEHZZMNHYRD-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.17
Rot. Bonds4

About 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 139527910) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID139527910
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2C(Nc2nccc(C)n2)CC1C1CC1
InChIInChI=1S/C20H22N4O3/c1-11-7-8-21-20(22-11)23-16-10-18(13-3-4-13)24(12(2)25)17-6-5-14(19(26)27)9-15(16)17/h5-9,13,16,18H,3-4,10H2,1-2H3,(H,26,27)(H,21,22,23)
InChIKeyWPFOEHZZMNHYRD-UHFFFAOYSA-N
XLogP3.17
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 139527910) is 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid is CC(=O)N1c2ccc(C(=O)O)cc2C(Nc2nccc(C)n2)CC1C1CC1.
What is the InChIKey of 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is WPFOEHZZMNHYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-11-7-8-21-20(22-11)23-16-10-18(13-3-4-13)24(12(2)25)17-6-5-14(19(26)27)9-15(16)17/h5-9,13,16,18H,3-4,10H2,1-2H3,(H,26,27)(H,21,22,23).
What are the key properties of 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-cyclopropyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 139527910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).