(4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one

C20H17FN6O3 — CID 66970592

IUPAC(4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one
SMILESNc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCC(=O)c3ccccc32)n1
InChIInChI=1S/C20H17FN6O3/c21-11-5-6-14(22)16(9-11)25-20-23-10-17(27(29)30)19(26-20)24-15-7-8-18(28)13-4-2-1-3-12(13)15/h1-6,9-10,15H,7-8,22H2,(H2,23,24,25,26)/t15-/m1/s1
InChIKeyIYQPPOURCYUYOF-OAHLLOKOSA-N
MW408.39 g/mol
LogP3.98
Rot. Bonds5

About (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one

(4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 66970592) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID66970592
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name(4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one
SMILESNc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCC(=O)c3ccccc32)n1
InChIInChI=1S/C20H17FN6O3/c21-11-5-6-14(22)16(9-11)25-20-23-10-17(27(29)30)19(26-20)24-15-7-8-18(28)13-4-2-1-3-12(13)15/h1-6,9-10,15H,7-8,22H2,(H2,23,24,25,26)/t15-/m1/s1
InChIKeyIYQPPOURCYUYOF-OAHLLOKOSA-N
XLogP3.98
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one (CID 66970592) is (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one is Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCC(=O)c3ccccc32)n1.
What is the InChIKey of (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IYQPPOURCYUYOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17FN6O3/c21-11-5-6-14(22)16(9-11)25-20-23-10-17(27(29)30)19(26-20)24-15-7-8-18(28)13-4-2-1-3-12(13)15/h1-6,9-10,15H,7-8,22H2,(H2,23,24,25,26)/t15-/m1/s1.
What are the key properties of (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one?
(4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 408.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 66970592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).