2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine

C14H24N4O2S — CID 80960819

IUPAC2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NC2CCS(=O)(=O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C14H24N4O2S/c1-14(2,3)13-17-11(15-4)9-12(18-13)16-10-5-7-21(19,20)8-6-10/h9-10H,5-8H2,1-4H3,(H2,15,16,17,18)
InChIKeyQGDJDNXVCJVDMO-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.80
Rot. Bonds3

About 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80960819) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID80960819
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NC2CCS(=O)(=O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C14H24N4O2S/c1-14(2,3)13-17-11(15-4)9-12(18-13)16-10-5-7-21(19,20)8-6-10/h9-10H,5-8H2,1-4H3,(H2,15,16,17,18)
InChIKeyQGDJDNXVCJVDMO-UHFFFAOYSA-N
XLogP1.80
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine (CID 80960819) is 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine is CNc1cc(NC2CCS(=O)(=O)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is QGDJDNXVCJVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-14(2,3)13-17-11(15-4)9-12(18-13)16-10-5-7-21(19,20)8-6-10/h9-10H,5-8H2,1-4H3,(H2,15,16,17,18).
What are the key properties of 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 312.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80960819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).