N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine

C22H27N6O2S+ — CID 143229882

IUPACN-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine
SMILESCc1cc(/C=N/Nc2cc(-c3cc[nH+]cc3)nc(OCCN3CCOCC3)n2)sc1C
InChIInChI=1S/C22H26N6O2S/c1-16-13-19(31-17(16)2)15-24-27-21-14-20(18-3-5-23-6-4-18)25-22(26-21)30-12-9-28-7-10-29-11-8-28/h3-6,13-15H,7-12H2,1-2H3,(H,25,26,27)/p+1/b24-15+
InChIKeyRDEYSSNWOIAJCN-BUVRLJJBSA-O
MW439.57 g/mol
LogP2.79
Rot. Bonds8

About N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine

N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine (PubChem CID 143229882) has the molecular formula C22H27N6O2S+ and a molecular weight of 439.57 g/mol. Its IUPAC name is N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine
PubChem CID143229882
Molecular FormulaC22H27N6O2S+
Molecular Weight439.57 g/mol
Exact Mass439.19
IUPAC NameN-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine
SMILESCc1cc(/C=N/Nc2cc(-c3cc[nH+]cc3)nc(OCCN3CCOCC3)n2)sc1C
InChIInChI=1S/C22H26N6O2S/c1-16-13-19(31-17(16)2)15-24-27-21-14-20(18-3-5-23-6-4-18)25-22(26-21)30-12-9-28-7-10-29-11-8-28/h3-6,13-15H,7-12H2,1-2H3,(H,25,26,27)/p+1/b24-15+
InChIKeyRDEYSSNWOIAJCN-BUVRLJJBSA-O
XLogP2.79
TPSA86.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
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'}

Analyze N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-6-(2-morpholin-4-ylethoxy)-4-pyridin-4-ylpyridin-2-amine
CID 58655454
N-[(3-methylphenyl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-(1,3-thiazolidin-3-yl)pyrimidin-4-amine
CID 66683532
4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 67092329
N-[(E)-(4,5-dimethyl-2-pyridinyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
CID 59673923
N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-4-(2-morpholin-4-ylethoxy)pyridin-2-amine
CID 59673900
3,4-dimethyl-N-[[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]methylideneamino]aniline
CID 66648014
6-[(E)-[[6-amino-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]methyl]-4-methylcyclohexa-2,4-dien-1-ol
CID 143847124
N-[(E)-(2-amino-5-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
CID 11328144
6-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(2-methoxyethyl)-4-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4,6-diamine
CID 135530125
5-ethyl-N-[[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]methylideneamino]thiophen-2-amine
CID 66648274
2-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-(2-morpholin-4-ylethoxy)-N,N-dipropylpyridin-4-amine
CID 89358336
N-(1,2-benzoxazol-3-ylmethylideneamino)-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
CID 66682175

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine?
The IUPAC name of N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine (CID 143229882) is N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine is Cc1cc(/C=N/Nc2cc(-c3cc[nH+]cc3)nc(OCCN3CCOCC3)n2)sc1C.
What is the InChIKey of N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine?
The InChIKey is RDEYSSNWOIAJCN-BUVRLJJBSA-O. The full InChI is InChI=1S/C22H26N6O2S/c1-16-13-19(31-17(16)2)15-24-27-21-14-20(18-3-5-23-6-4-18)25-22(26-21)30-12-9-28-7-10-29-11-8-28/h3-6,13-15H,7-12H2,1-2H3,(H,25,26,27)/p+1/b24-15+.
What are the key properties of N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine?
N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine has a molecular weight of 439.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4,5-dimethylthiophen-2-yl)methylideneamino]-2-(2-morpholin-4-ylethoxy)-6-pyridin-1-ium-4-ylpyrimidin-4-amine is sourced from PubChem (CID 143229882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).