2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine

C24H21ClFN9 — CID 139976520

IUPAC2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(Cl)cc2F)n1)c1ccncc1
InChIInChI=1S/C24H21ClFN9/c1-15(17-5-9-27-10-6-17)32-34-22-14-23(35-33-16(2)18-7-11-28-12-8-18)31-24(30-22)29-21-4-3-19(25)13-20(21)26/h3-14H,1-2H3,(H3,29,30,31,34,35)
InChIKeyNRIODQJTXSDWST-UHFFFAOYSA-N
MW489.95 g/mol
LogP5.47
Rot. Bonds8

About 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine

2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine (PubChem CID 139976520) has the molecular formula C24H21ClFN9 and a molecular weight of 489.95 g/mol. Its IUPAC name is 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
PubChem CID139976520
Molecular FormulaC24H21ClFN9
Molecular Weight489.95 g/mol
Exact Mass489.16
IUPAC Name2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
SMILESCC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(Cl)cc2F)n1)c1ccncc1
InChIInChI=1S/C24H21ClFN9/c1-15(17-5-9-27-10-6-17)32-34-22-14-23(35-33-16(2)18-7-11-28-12-8-18)31-24(30-22)29-21-4-3-19(25)13-20(21)26/h3-14H,1-2H3,(H3,29,30,31,34,35)
InChIKeyNRIODQJTXSDWST-UHFFFAOYSA-N
XLogP5.47
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.95
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

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US20240018122, Example 167
CID 171034415
N-[5-[6-(3-chloroanilino)-4-pyrimidinyl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine (CID 139976520) is 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine is CC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(Cl)cc2F)n1)c1ccncc1.
What is the InChIKey of 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
The InChIKey is NRIODQJTXSDWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN9/c1-15(17-5-9-27-10-6-17)32-34-22-14-23(35-33-16(2)18-7-11-28-12-8-18)31-24(30-22)29-21-4-3-19(25)13-20(21)26/h3-14H,1-2H3,(H3,29,30,31,34,35).
What are the key properties of 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine?
2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine has a molecular weight of 489.95 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-fluorophenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).