4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine

C18H20N4S — CID 162671677

IUPAC4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1nccc(NCc2ccc(-c3ccccc3)s2)n1
InChIInChI=1S/C18H20N4S/c1-13(2)21-18-19-11-10-17(22-18)20-12-15-8-9-16(23-15)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,19,20,21,22)
InChIKeyBNKOAWYKUKHVEO-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.64
Rot. Bonds6

About 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine

4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 162671677) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID162671677
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1nccc(NCc2ccc(-c3ccccc3)s2)n1
InChIInChI=1S/C18H20N4S/c1-13(2)21-18-19-11-10-17(22-18)20-12-15-8-9-16(23-15)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,19,20,21,22)
InChIKeyBNKOAWYKUKHVEO-UHFFFAOYSA-N
XLogP4.64
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine (CID 162671677) is 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)Nc1nccc(NCc2ccc(-c3ccccc3)s2)n1.
What is the InChIKey of 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is BNKOAWYKUKHVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-13(2)21-18-19-11-10-17(22-18)20-12-15-8-9-16(23-15)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine?
4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 324.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-phenylthiophen-2-yl)methyl]-2-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 162671677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).