4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine

C20H24N6OS — CID 67092329

IUPAC4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine
SMILESCOCCN(C)c1nc(NN=Cc2cc(C)c(C)s2)cc(-c2ccncc2)n1
InChIInChI=1S/C20H24N6OS/c1-14-11-17(28-15(14)2)13-22-25-19-12-18(16-5-7-21-8-6-16)23-20(24-19)26(3)9-10-27-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,24,25)
InChIKeySWZFIMWAQGDPLY-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.75
Rot. Bonds8

About 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine

4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine (PubChem CID 67092329) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine
PubChem CID67092329
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine
SMILESCOCCN(C)c1nc(NN=Cc2cc(C)c(C)s2)cc(-c2ccncc2)n1
InChIInChI=1S/C20H24N6OS/c1-14-11-17(28-15(14)2)13-22-25-19-12-18(16-5-7-21-8-6-16)23-20(24-19)26(3)9-10-27-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,24,25)
InChIKeySWZFIMWAQGDPLY-UHFFFAOYSA-N
XLogP3.75
TPSA75.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine (CID 67092329) is 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine is COCCN(C)c1nc(NN=Cc2cc(C)c(C)s2)cc(-c2ccncc2)n1.
What is the InChIKey of 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine?
The InChIKey is SWZFIMWAQGDPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-14-11-17(28-15(14)2)13-22-25-19-12-18(16-5-7-21-8-6-16)23-20(24-19)26(3)9-10-27-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,24,25).
What are the key properties of 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine?
4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine has a molecular weight of 396.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4,5-dimethylthiophen-2-yl)methylideneamino]-2-N-(2-methoxyethyl)-2-N-methyl-6-pyridin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 67092329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).