N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine

C19H15ClFN3S — CID 89208921

IUPACN-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine
SMILESFC1=C(CNc2ncnc3cc(-c4ccccc4)sc23)C(Cl)CC=C1
InChIInChI=1S/C19H15ClFN3S/c20-14-7-4-8-15(21)13(14)10-22-19-18-16(23-11-24-19)9-17(25-18)12-5-2-1-3-6-12/h1-6,8-9,11,14H,7,10H2,(H,22,23,24)
InChIKeyWMCBXPOOUGCMTC-UHFFFAOYSA-N
MW371.87 g/mol
LogP5.56
Rot. Bonds4

About N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine

N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine (PubChem CID 89208921) has the molecular formula C19H15ClFN3S and a molecular weight of 371.87 g/mol. Its IUPAC name is N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine
PubChem CID89208921
Molecular FormulaC19H15ClFN3S
Molecular Weight371.87 g/mol
Exact Mass371.07
IUPAC NameN-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine
SMILESFC1=C(CNc2ncnc3cc(-c4ccccc4)sc23)C(Cl)CC=C1
InChIInChI=1S/C19H15ClFN3S/c20-14-7-4-8-15(21)13(14)10-22-19-18-16(23-11-24-19)9-17(25-18)12-5-2-1-3-6-12/h1-6,8-9,11,14H,7,10H2,(H,22,23,24)
InChIKeyWMCBXPOOUGCMTC-UHFFFAOYSA-N
XLogP5.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.87
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-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

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine (CID 89208921) is N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine is FC1=C(CNc2ncnc3cc(-c4ccccc4)sc23)C(Cl)CC=C1.
What is the InChIKey of N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine?
The InChIKey is WMCBXPOOUGCMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3S/c20-14-7-4-8-15(21)13(14)10-22-19-18-16(23-11-24-19)9-17(25-18)12-5-2-1-3-6-12/h1-6,8-9,11,14H,7,10H2,(H,22,23,24).
What are the key properties of N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine?
N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine has a molecular weight of 371.87 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-fluorocyclohexa-1,3-dien-1-yl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 89208921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).