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

C19H22N4S — CID 162670287

IUPAC2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1
InChIInChI=1S/C19H22N4S/c1-2-3-12-20-19-21-13-11-18(23-19)22-14-16-9-10-17(24-16)15-7-5-4-6-8-15/h4-11,13H,2-3,12,14H2,1H3,(H2,20,21,22,23)
InChIKeyNDAIDCAWSSJDQG-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.03
Rot. Bonds8

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

2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 162670287) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID162670287
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1
InChIInChI=1S/C19H22N4S/c1-2-3-12-20-19-21-13-11-18(23-19)22-14-16-9-10-17(24-16)15-7-5-4-6-8-15/h4-11,13H,2-3,12,14H2,1H3,(H2,20,21,22,23)
InChIKeyNDAIDCAWSSJDQG-UHFFFAOYSA-N
XLogP5.03
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine (CID 162670287) is 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine is CCCCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1.
What is the InChIKey of 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is NDAIDCAWSSJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-2-3-12-20-19-21-13-11-18(23-19)22-14-16-9-10-17(24-16)15-7-5-4-6-8-15/h4-11,13H,2-3,12,14H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine?
2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 338.48 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-[(5-phenylthiophen-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162670287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).