4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine

C14H24N4O2S — CID 80986945

IUPAC4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
SMILESCCNc1nc(CC)nc(NC2CCS(=O)(=O)CC2)c1C
InChIInChI=1S/C14H24N4O2S/c1-4-12-17-13(15-5-2)10(3)14(18-12)16-11-6-8-21(19,20)9-7-11/h11H,4-9H2,1-3H3,(H2,15,16,17,18)
InChIKeyHOWBPLFXLJTZFR-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.77
Rot. Bonds5

About 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine

4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine (PubChem CID 80986945) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
PubChem CID80986945
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
SMILESCCNc1nc(CC)nc(NC2CCS(=O)(=O)CC2)c1C
InChIInChI=1S/C14H24N4O2S/c1-4-12-17-13(15-5-2)10(3)14(18-12)16-11-6-8-21(19,20)9-7-11/h11H,4-9H2,1-3H3,(H2,15,16,17,18)
InChIKeyHOWBPLFXLJTZFR-UHFFFAOYSA-N
XLogP1.77
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N,2-diethyl-5-methyl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 80994246
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80981415
4-N-(1,1-dioxothian-4-yl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934204
4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80994169
4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine
CID 80789952
4-N-cycloheptyl-2-ethyl-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80985784
4-N-(cyclopropylmethyl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
CID 80982187
6-N-ethyl-5-methyl-4-N-(3-methylcyclopentyl)-2-propylpyrimidine-4,6-diamine
CID 114542059
N,2-diethyl-5-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-amine
CID 102887630
6-N,2-diethyl-5-methyl-4-N-propylpyrimidine-4,6-diamine
CID 80980725
4-N-(4,4-dimethylcyclohexyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80984810
2-cyclopropyl-4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80960820

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine (CID 80986945) is 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine is CCNc1nc(CC)nc(NC2CCS(=O)(=O)CC2)c1C.
What is the InChIKey of 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine?
The InChIKey is HOWBPLFXLJTZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-12-17-13(15-5-2)10(3)14(18-12)16-11-6-8-21(19,20)9-7-11/h11H,4-9H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine has a molecular weight of 312.44 g/mol, XLogP of 1.77, 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-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80986945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).