4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

C21H13F4N5O2 — CID 20826946

IUPAC4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESFC1(F)Oc2ccc(Nc3nccc(Nc4cnc5ccccc5c4)n3)cc2OC1(F)F
InChIInChI=1S/C21H13F4N5O2/c22-20(23)21(24,25)32-17-10-13(5-6-16(17)31-20)29-19-26-8-7-18(30-19)28-14-9-12-3-1-2-4-15(12)27-11-14/h1-11H,(H2,26,28,29,30)
InChIKeyDHPFQUNYRIKXNI-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.47
Rot. Bonds4

About 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 20826946) has the molecular formula C21H13F4N5O2 and a molecular weight of 443.36 g/mol. Its IUPAC name is 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
PubChem CID20826946
Molecular FormulaC21H13F4N5O2
Molecular Weight443.36 g/mol
Exact Mass443.10
IUPAC Name4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESFC1(F)Oc2ccc(Nc3nccc(Nc4cnc5ccccc5c4)n3)cc2OC1(F)F
InChIInChI=1S/C21H13F4N5O2/c22-20(23)21(24,25)32-17-10-13(5-6-16(17)31-20)29-19-26-8-7-18(30-19)28-14-9-12-3-1-2-4-15(12)27-11-14/h1-11H,(H2,26,28,29,30)
InChIKeyDHPFQUNYRIKXNI-UHFFFAOYSA-N
XLogP5.47
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(1H-indazol-5-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 86210861
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826973
2-N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826921
N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
CID 176696423
2-(quinolin-3-ylamino)pyrimidine-4-carbonitrile
CID 107544362
N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
CID 176696828
2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 86210860
2-N-(3,4-dimethoxyphenyl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 10133924
2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 176696808
2-N-(4-methoxy-2-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826968
2-(quinolin-3-ylamino)pyridine-4-carbonitrile
CID 62783439

Frequently Asked Questions

What is the IUPAC name of 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 20826946) is 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is FC1(F)Oc2ccc(Nc3nccc(Nc4cnc5ccccc5c4)n3)cc2OC1(F)F.
What is the InChIKey of 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is DHPFQUNYRIKXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O2/c22-20(23)21(24,25)32-17-10-13(5-6-16(17)31-20)29-19-26-8-7-18(30-19)28-14-9-12-3-1-2-4-15(12)27-11-14/h1-11H,(H2,26,28,29,30).
What are the key properties of 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 443.36 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 20826946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).