2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine

C25H23N9O2 — CID 10152064

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine
SMILESC/C(=N/Nc1cc(N/N=C(/C)c2ccncc2)nc(Nc2ccc3c(c2)OCO3)n1)c1ccncc1
InChIInChI=1S/C25H23N9O2/c1-16(18-5-9-26-10-6-18)31-33-23-14-24(34-32-17(2)19-7-11-27-12-8-19)30-25(29-23)28-20-3-4-21-22(13-20)36-15-35-21/h3-14H,15H2,1-2H3,(H3,28,29,30,33,34)/b31-16-,32-17-
InChIKeyZDTNOPZXICRJNX-GMMGGFQHSA-N
MW481.52 g/mol
LogP4.41
Rot. Bonds8

About 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine

2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 10152064) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine
PubChem CID10152064
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine
SMILESC/C(=N/Nc1cc(N/N=C(/C)c2ccncc2)nc(Nc2ccc3c(c2)OCO3)n1)c1ccncc1
InChIInChI=1S/C25H23N9O2/c1-16(18-5-9-26-10-6-18)31-33-23-14-24(34-32-17(2)19-7-11-27-12-8-19)30-25(29-23)28-20-3-4-21-22(13-20)36-15-35-21/h3-14H,15H2,1-2H3,(H3,28,29,30,33,34)/b31-16-,32-17-
InChIKeyZDTNOPZXICRJNX-GMMGGFQHSA-N
XLogP4.41
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[4-[2-(1-pyridin-4-ylethylidene)hydrazinyl]phenyl]pyrimidine-2,4,6-triamine
CID 139976309
2-N-(3-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976557
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
CID 3442200
N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine
CID 82582591
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
CID 117087047
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952755
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932026
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine (CID 10152064) is 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine is C/C(=N/Nc1cc(N/N=C(/C)c2ccncc2)nc(Nc2ccc3c(c2)OCO3)n1)c1ccncc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is ZDTNOPZXICRJNX-GMMGGFQHSA-N. The full InChI is InChI=1S/C25H23N9O2/c1-16(18-5-9-26-10-6-18)31-33-23-14-24(34-32-17(2)19-7-11-27-12-8-19)30-25(29-23)28-20-3-4-21-22(13-20)36-15-35-21/h3-14H,15H2,1-2H3,(H3,28,29,30,33,34)/b31-16-,32-17-.
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine?
2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 481.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 10152064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).