2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine

C22H31N5OS — CID 143009687

IUPAC2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine
SMILESCCCCNCc1ccc(C)c(-c2nc(N)nc3sc(C=O)cc23)c1.CCNC
InChIInChI=1S/C19H22N4OS.C3H9N/c1-3-4-7-21-10-13-6-5-12(2)15(8-13)17-16-9-14(11-24)25-18(16)23-19(20)22-17;1-3-4-2/h5-6,8-9,11,21H,3-4,7,10H2,1-2H3,(H2,20,22,23);4H,3H2,1-2H3
InChIKeyFRBCBGZXNCKCKY-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.18
Rot. Bonds8

About 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine

2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine (PubChem CID 143009687) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine.

Molecular Properties

Compound Name2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine
PubChem CID143009687
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine
SMILESCCCCNCc1ccc(C)c(-c2nc(N)nc3sc(C=O)cc23)c1.CCNC
InChIInChI=1S/C19H22N4OS.C3H9N/c1-3-4-7-21-10-13-6-5-12(2)15(8-13)17-16-9-14(11-24)25-18(16)23-19(20)22-17;1-3-4-2/h5-6,8-9,11,21H,3-4,7,10H2,1-2H3,(H2,20,22,23);4H,3H2,1-2H3
InChIKeyFRBCBGZXNCKCKY-UHFFFAOYSA-N
XLogP4.18
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine 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 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine?
The IUPAC name of 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine (CID 143009687) is 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine.
What is the SMILES notation for 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine?
The canonical SMILES for 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine is CCCCNCc1ccc(C)c(-c2nc(N)nc3sc(C=O)cc23)c1.CCNC.
What is the InChIKey of 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine?
The InChIKey is FRBCBGZXNCKCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.C3H9N/c1-3-4-7-21-10-13-6-5-12(2)15(8-13)17-16-9-14(11-24)25-18(16)23-19(20)22-17;1-3-4-2/h5-6,8-9,11,21H,3-4,7,10H2,1-2H3,(H2,20,22,23);4H,3H2,1-2H3.
What are the key properties of 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine?
2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine has a molecular weight of 413.59 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine is sourced from PubChem (CID 143009687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).