2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine

C28H23F2N7 — CID 139976216

IUPAC2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine
SMILESFc1ccc2c(c1)CCC2=NNc1cc(Nc2ccccc2)nc(NN=C2CCc3cc(F)ccc32)n1
InChIInChI=1S/C28H23F2N7/c29-19-8-10-22-17(14-19)6-12-24(22)34-36-27-16-26(31-21-4-2-1-3-5-21)32-28(33-27)37-35-25-13-7-18-15-20(30)9-11-23(18)25/h1-5,8-11,14-16H,6-7,12-13H2,(H3,31,32,33,36,37)
InChIKeySVLPKDVEGITEPX-UHFFFAOYSA-N
MW495.54 g/mol
LogP6.02
Rot. Bonds6

About 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine

2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 139976216) has the molecular formula C28H23F2N7 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine
PubChem CID139976216
Molecular FormulaC28H23F2N7
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine
SMILESFc1ccc2c(c1)CCC2=NNc1cc(Nc2ccccc2)nc(NN=C2CCc3cc(F)ccc32)n1
InChIInChI=1S/C28H23F2N7/c29-19-8-10-22-17(14-19)6-12-24(22)34-36-27-16-26(31-21-4-2-1-3-5-21)32-28(33-27)37-35-25-13-7-18-15-20(30)9-11-23(18)25/h1-5,8-11,14-16H,6-7,12-13H2,(H3,31,32,33,36,37)
InChIKeySVLPKDVEGITEPX-UHFFFAOYSA-N
XLogP6.02
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine (CID 139976216) is 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine is Fc1ccc2c(c1)CCC2=NNc1cc(Nc2ccccc2)nc(NN=C2CCc3cc(F)ccc32)n1.
What is the InChIKey of 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is SVLPKDVEGITEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7/c29-19-8-10-22-17(14-19)6-12-24(22)34-36-27-16-26(31-21-4-2-1-3-5-21)32-28(33-27)37-35-25-13-7-18-15-20(30)9-11-23(18)25/h1-5,8-11,14-16H,6-7,12-13H2,(H3,31,32,33,36,37).
What are the key properties of 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine?
2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 495.54 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).