4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine

C11H18N4O2S — CID 80784749

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C11H18N4O2S/c1-2-4-12-10-6-11(14-8-13-10)15-9-3-5-18(16,17)7-9/h6,8-9H,2-5,7H2,1H3,(H2,12,13,14,15)
InChIKeyMKERNIRSAUFIQA-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.90
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80784749) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID80784749
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C11H18N4O2S/c1-2-4-12-10-6-11(14-8-13-10)15-9-3-5-18(16,17)7-9/h6,8-9H,2-5,7H2,1H3,(H2,12,13,14,15)
InChIKeyMKERNIRSAUFIQA-UHFFFAOYSA-N
XLogP0.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine (CID 80784749) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is MKERNIRSAUFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-2-4-12-10-6-11(14-8-13-10)15-9-3-5-18(16,17)7-9/h6,8-9H,2-5,7H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 270.36 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80784749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).