2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine

C13H18N4S — CID 80957246

IUPAC2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(NC(C)c2ccsc2)n1
InChIInChI=1S/C13H18N4S/c1-8(2)13-16-11(14)6-12(17-13)15-9(3)10-4-5-18-7-10/h4-9H,1-3H3,(H3,14,15,16,17)
InChIKeyIZZQWVZZPZVSJC-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.42
Rot. Bonds4

About 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine

2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine (PubChem CID 80957246) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine
PubChem CID80957246
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(NC(C)c2ccsc2)n1
InChIInChI=1S/C13H18N4S/c1-8(2)13-16-11(14)6-12(17-13)15-9(3)10-4-5-18-7-10/h4-9H,1-3H3,(H3,14,15,16,17)
InChIKeyIZZQWVZZPZVSJC-UHFFFAOYSA-N
XLogP3.42
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine (CID 80957246) is 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine is CC(C)c1nc(N)cc(NC(C)c2ccsc2)n1.
What is the InChIKey of 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is IZZQWVZZPZVSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-8(2)13-16-11(14)6-12(17-13)15-9(3)10-4-5-18-7-10/h4-9H,1-3H3,(H3,14,15,16,17).
What are the key properties of 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine?
2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 262.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-N-(1-thiophen-3-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).