2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine

C17H18N4S — CID 162663450

IUPAC2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1
InChIInChI=1S/C17H18N4S/c1-2-18-17-19-11-10-16(21-17)20-12-14-8-9-15(22-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,18,19,20,21)
InChIKeyTUBNWPHIRBHMRC-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.25
Rot. Bonds6

About 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine

2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 162663450) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID162663450
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1
InChIInChI=1S/C17H18N4S/c1-2-18-17-19-11-10-16(21-17)20-12-14-8-9-15(22-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,18,19,20,21)
InChIKeyTUBNWPHIRBHMRC-UHFFFAOYSA-N
XLogP4.25
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine 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-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine (CID 162663450) is 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine is CCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1.
What is the InChIKey of 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is TUBNWPHIRBHMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-2-18-17-19-11-10-16(21-17)20-12-14-8-9-15(22-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine?
2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 310.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162663450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).