4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine

C21H29N7O3 — CID 4003031

IUPAC4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
SMILESCOc1ccc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC
InChIInChI=1S/C21H29N7O3/c1-29-16-9-8-15(17(30-2)18(16)31-3)14-22-26-19-23-20(27-10-4-5-11-27)25-21(24-19)28-12-6-7-13-28/h8-9,14H,4-7,10-13H2,1-3H3,(H,23,24,25,26)
InChIKeyFOBSCGHEQXEELX-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.54
Rot. Bonds8

About 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine

4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine (PubChem CID 4003031) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
PubChem CID4003031
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
SMILESCOc1ccc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC
InChIInChI=1S/C21H29N7O3/c1-29-16-9-8-15(17(30-2)18(16)31-3)14-22-26-19-23-20(27-10-4-5-11-27)25-21(24-19)28-12-6-7-13-28/h8-9,14H,4-7,10-13H2,1-3H3,(H,23,24,25,26)
InChIKeyFOBSCGHEQXEELX-UHFFFAOYSA-N
XLogP2.54
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
[4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6010869
[4-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 4104126
N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5344184
N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 4168312
N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 6026693
4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 136744794
2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4597499
2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 136748053
N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5227632
2,3-dibromo-6-methoxy-4-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 135613536
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845090

Frequently Asked Questions

What is the IUPAC name of 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine (CID 4003031) is 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine is COc1ccc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC.
What is the InChIKey of 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The InChIKey is FOBSCGHEQXEELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-29-16-9-8-15(17(30-2)18(16)31-3)14-22-26-19-23-20(27-10-4-5-11-27)25-21(24-19)28-12-6-7-13-28/h8-9,14H,4-7,10-13H2,1-3H3,(H,23,24,25,26).
What are the key properties of 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine has a molecular weight of 427.51 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine is sourced from PubChem (CID 4003031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).