2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine

C34H30N10+2 — CID 5478013

IUPAC2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESC[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C\c4ccc(-c5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21
InChIInChI=1S/C34H30N10/c1-41-29(23-43-19-5-3-7-32(41)43)27-13-9-25(10-14-27)21-36-39-31-17-18-35-34(38-31)40-37-22-26-11-15-28(16-12-26)30-24-44-20-6-4-8-33(44)42(30)2/h3-24H,1-2H3,(H2,35,38,39,40)/q+2/b36-21-,37-22-
InChIKeyBENLPZDVYYNNSX-BWBHXBINSA-N
MW578.68 g/mol
LogP4.86
Rot. Bonds8

About 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine

2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 5478013) has the molecular formula C34H30N10+2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID5478013
Molecular FormulaC34H30N10+2
Molecular Weight578.68 g/mol
Exact Mass578.26
IUPAC Name2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESC[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C\c4ccc(-c5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21
InChIInChI=1S/C34H30N10/c1-41-29(23-43-19-5-3-7-32(41)43)27-13-9-25(10-14-27)21-36-39-31-17-18-35-34(38-31)40-37-22-26-11-15-28(16-12-26)30-24-44-20-6-4-8-33(44)42(30)2/h3-24H,1-2H3,(H2,35,38,39,40)/q+2/b36-21-,37-22-
InChIKeyBENLPZDVYYNNSX-BWBHXBINSA-N
XLogP4.86
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
CID 16736452
1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 45281151
4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 98574411
N-[(E)-benzylideneamino]-4-methyl-1,3,5-triazin-2-amine
CID 121223490
2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid
CID 127030290
N-(benzylideneamino)-4-pyridin-3-ylpyrimidin-2-amine
CID 2824458
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(4-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976033
4-[(2E)-2-benzylidenehydrazinyl]-1-methyl-1,3,5-triazin-2-one
CID 121224099
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
N-[(4-chlorophenyl)methylideneamino]-4-(trifluoromethyl)pyrimidin-2-amine
CID 74397084
N-(benzylideneamino)isoquinolin-3-amine
CID 85439372
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 5478013) is 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine is C[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C\c4ccc(-c5cn6ccccc6[n+]5C)cc4)n3)cc2)cn2ccccc21.
What is the InChIKey of 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is BENLPZDVYYNNSX-BWBHXBINSA-N. The full InChI is InChI=1S/C34H30N10/c1-41-29(23-43-19-5-3-7-32(41)43)27-13-9-25(10-14-27)21-36-39-31-17-18-35-34(38-31)40-37-22-26-11-15-28(16-12-26)30-24-44-20-6-4-8-33(44)42(30)2/h3-24H,1-2H3,(H2,35,38,39,40)/q+2/b36-21-,37-22-.
What are the key properties of 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 578.68 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 5478013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).