N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

C21H18N6O2S — CID 118712231

IUPACN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCN(C)c1ccc(/C=N\Nc2ncnc3scc(-c4ccc([N+](=O)[O-])cc4)c23)cc1
InChIInChI=1S/C21H18N6O2S/c1-26(2)16-7-3-14(4-8-16)11-24-25-20-19-18(12-30-21(19)23-13-22-20)15-5-9-17(10-6-15)27(28)29/h3-13H,1-2H3,(H,22,23,25)/b24-11-
InChIKeyCRMUGIFJADTJDK-MYKKPKGFSA-N
MW418.48 g/mol
LogP4.78
Rot. Bonds6

About N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 118712231) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID118712231
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCN(C)c1ccc(/C=N\Nc2ncnc3scc(-c4ccc([N+](=O)[O-])cc4)c23)cc1
InChIInChI=1S/C21H18N6O2S/c1-26(2)16-7-3-14(4-8-16)11-24-25-20-19-18(12-30-21(19)23-13-22-20)15-5-9-17(10-6-15)27(28)29/h3-13H,1-2H3,(H,22,23,25)/b24-11-
InChIKeyCRMUGIFJADTJDK-MYKKPKGFSA-N
XLogP4.78
TPSA96.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 118712231) is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is CN(C)c1ccc(/C=N\Nc2ncnc3scc(-c4ccc([N+](=O)[O-])cc4)c23)cc1.
What is the InChIKey of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CRMUGIFJADTJDK-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-26(2)16-7-3-14(4-8-16)11-24-25-20-19-18(12-30-21(19)23-13-22-20)15-5-9-17(10-6-15)27(28)29/h3-13H,1-2H3,(H,22,23,25)/b24-11-.
What are the key properties of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 418.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118712231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).