2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine

C19H16F2N6O3 — CID 66970617

IUPAC2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine
SMILESNc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCOc3c(F)cccc32)n1
InChIInChI=1S/C19H16F2N6O3/c20-10-4-5-13(22)15(8-10)25-19-23-9-16(27(28)29)18(26-19)24-14-6-7-30-17-11(14)2-1-3-12(17)21/h1-5,8-9,14H,6-7,22H2,(H2,23,24,25,26)/t14-/m1/s1
InChIKeyNMESGPSYGVPLTA-CQSZACIVSA-N
MW414.37 g/mol
LogP3.92
Rot. Bonds5

About 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine

2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 66970617) has the molecular formula C19H16F2N6O3 and a molecular weight of 414.37 g/mol. Its IUPAC name is 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID66970617
Molecular FormulaC19H16F2N6O3
Molecular Weight414.37 g/mol
Exact Mass414.13
IUPAC Name2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine
SMILESNc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCOc3c(F)cccc32)n1
InChIInChI=1S/C19H16F2N6O3/c20-10-4-5-13(22)15(8-10)25-19-23-9-16(27(28)29)18(26-19)24-14-6-7-30-17-11(14)2-1-3-12(17)21/h1-5,8-9,14H,6-7,22H2,(H2,23,24,25,26)/t14-/m1/s1
InChIKeyNMESGPSYGVPLTA-CQSZACIVSA-N
XLogP3.92
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.92
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 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine (CID 66970617) is 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine is Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCOc3c(F)cccc32)n1.
What is the InChIKey of 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is NMESGPSYGVPLTA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H16F2N6O3/c20-10-4-5-13(22)15(8-10)25-19-23-9-16(27(28)29)18(26-19)24-14-6-7-30-17-11(14)2-1-3-12(17)21/h1-5,8-9,14H,6-7,22H2,(H2,23,24,25,26)/t14-/m1/s1.
What are the key properties of 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine?
2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 414.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-amino-5-fluorophenyl)-4-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 66970617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).