4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine

C13H22N4O2S — CID 112883515

IUPAC4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H22N4O2S/c1-4-10(2)15-12-5-7-14-13(16-12)17(3)11-6-8-20(18,19)9-11/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,15,16)
InChIKeyBPCGDBXKECLYOW-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.31
Rot. Bonds5

About 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine

4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 112883515) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID112883515
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H22N4O2S/c1-4-10(2)15-12-5-7-14-13(16-12)17(3)11-6-8-20(18,19)9-11/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,15,16)
InChIKeyBPCGDBXKECLYOW-UHFFFAOYSA-N
XLogP1.31
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896200
2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112883718
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296932
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890540
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889987
4-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896247
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112896192
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206
N-(1,1-dioxothiolan-3-yl)-4-(2-ethylpiperidin-1-yl)-N-methylpyrimidin-2-amine
CID 112896184

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine (CID 112883515) is 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine is CCC(C)Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is BPCGDBXKECLYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-10(2)15-12-5-7-14-13(16-12)17(3)11-6-8-20(18,19)9-11/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,15,16).
What are the key properties of 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 298.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112883515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).