4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine

C13H22N4O2S — CID 80994169

IUPAC4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine
SMILESCCCc1nc(N)c(C)c(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C13H22N4O2S/c1-3-4-11-16-12(14)9(2)13(17-11)15-10-5-7-20(18,19)8-6-10/h10H,3-8H2,1-2H3,(H3,14,15,16,17)
InChIKeyGGXLFFVPRMRXQH-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.31
Rot. Bonds4

About 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine

4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine (PubChem CID 80994169) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine
PubChem CID80994169
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine
SMILESCCCc1nc(N)c(C)c(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C13H22N4O2S/c1-3-4-11-16-12(14)9(2)13(17-11)15-10-5-7-20(18,19)8-6-10/h10H,3-8H2,1-2H3,(H3,14,15,16,17)
InChIKeyGGXLFFVPRMRXQH-UHFFFAOYSA-N
XLogP1.31
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
CID 80986945
5-methyl-4-N-(3-methylcyclohexyl)-2-propylpyrimidine-4,6-diamine
CID 80994131
4-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80786199
2-ethyl-5-methyl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 80994083
6-chloro-N-cyclopentyl-5-methyl-2-propylpyrimidin-4-amine
CID 80970697
N-(4,4-dimethylcyclohexyl)-6-hydrazinyl-5-methyl-2-propylpyrimidin-4-amine
CID 81006435
4-N-cyclobutyl-5-methyl-6-N,2-dipropylpyrimidine-4,6-diamine
CID 80982309
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80981415
5-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)amino]-1-methylpiperidin-2-one
CID 80983892
6-chloro-N-(4-ethylcyclohexyl)-5-methyl-2-propylpyrimidin-4-amine
CID 80972193
6-chloro-N-(1,1-dioxothian-4-yl)-4,5-dimethylpyridazin-3-amine
CID 63271422
2,5-dimethyl-4-N-(4-methylcyclohexyl)pyrimidine-4,6-diamine
CID 80771822

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine (CID 80994169) is 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine is CCCc1nc(N)c(C)c(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine?
The InChIKey is GGXLFFVPRMRXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-4-11-16-12(14)9(2)13(17-11)15-10-5-7-20(18,19)8-6-10/h10H,3-8H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine has a molecular weight of 298.41 g/mol, XLogP of 1.31, 4 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)-5-methyl-2-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80994169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).