2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C20H20IN7 — CID 85026567

IUPAC2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESIc1cccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C20H20IN7/c21-16-8-6-7-15(13-16)14-22-27-19-24-18(23-17-9-2-1-3-10-17)25-20(26-19)28-11-4-5-12-28/h1-3,6-10,13-14H,4-5,11-12H2,(H2,23,24,25,26,27)
InChIKeyHJHJOWUFJHWVED-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.27
Rot. Bonds6

About 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 85026567) has the molecular formula C20H20IN7 and a molecular weight of 485.33 g/mol. Its IUPAC name is 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID85026567
Molecular FormulaC20H20IN7
Molecular Weight485.33 g/mol
Exact Mass485.08
IUPAC Name2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESIc1cccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C20H20IN7/c21-16-8-6-7-15(13-16)14-22-27-19-24-18(23-17-9-2-1-3-10-17)25-20(26-19)28-11-4-5-12-28/h1-3,6-10,13-14H,4-5,11-12H2,(H2,23,24,25,26,27)
InChIKeyHJHJOWUFJHWVED-UHFFFAOYSA-N
XLogP4.27
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3959096
4-N-phenyl-2-N-[(E)-pyridin-3-ylmethylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56688382
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
2-[3-[[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4022763
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
2-[3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024761
2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 50870677
2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3117575
2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5340657
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 136914409
4-N-phenyl-6-piperidin-1-yl-2-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 5187463
2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3256453

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 85026567) is 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is Ic1cccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1.
What is the InChIKey of 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is HJHJOWUFJHWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN7/c21-16-8-6-7-15(13-16)14-22-27-19-24-18(23-17-9-2-1-3-10-17)25-20(26-19)28-11-4-5-12-28/h1-3,6-10,13-14H,4-5,11-12H2,(H2,23,24,25,26,27).
What are the key properties of 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 485.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 85026567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).