2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C19H19FN4O2 — CID 135519717

IUPAC2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1C2c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(20)6-4-9)15-16(22-11)23-18(21)24-17(15)26/h3-6,13H,7-8H2,1-2H3,(H4,21,22,23,24,26)
InChIKeyAWLNSRPPNCYRKX-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.69
Rot. Bonds1

About 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135519717) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135519717
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1C2c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(20)6-4-9)15-16(22-11)23-18(21)24-17(15)26/h3-6,13H,7-8H2,1-2H3,(H4,21,22,23,24,26)
InChIKeyAWLNSRPPNCYRKX-UHFFFAOYSA-N
XLogP2.69
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135519717) is 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1C2c1ccc(F)cc1.
What is the InChIKey of 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is AWLNSRPPNCYRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(20)6-4-9)15-16(22-11)23-18(21)24-17(15)26/h3-6,13H,7-8H2,1-2H3,(H4,21,22,23,24,26).
What are the key properties of 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 354.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135519717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).