5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine

C12H19BrN4O2S — CID 81046257

IUPAC5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C12H19BrN4O2S/c1-2-5-14-12-16-8-10(13)11(17-12)15-7-9-4-3-6-20(9,18)19/h8-9H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyGOFXTTUMAFADMV-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.05
Rot. Bonds6

About 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine

5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (PubChem CID 81046257) has the molecular formula C12H19BrN4O2S and a molecular weight of 363.28 g/mol. Its IUPAC name is 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
PubChem CID81046257
Molecular FormulaC12H19BrN4O2S
Molecular Weight363.28 g/mol
Exact Mass362.04
IUPAC Name5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C12H19BrN4O2S/c1-2-5-14-12-16-8-10(13)11(17-12)15-7-9-4-3-6-20(9,18)19/h8-9H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyGOFXTTUMAFADMV-UHFFFAOYSA-N
XLogP2.05
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 91661721
5-bromo-4-N-[(4-methylcyclohexyl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80828904
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 81046836
3-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 106137969
5-bromo-4-N-cyclobutyl-2-N-propylpyrimidine-2,4-diamine
CID 80826452
5-bromo-2-N-butyl-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine
CID 166723883
5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80796894
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 134163999
1-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 80828340
5-bromo-4-N-(1-methylpiperidin-4-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80780154
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (CID 81046257) is 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Br)c(NCC2CCCS2(=O)=O)n1.
What is the InChIKey of 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is GOFXTTUMAFADMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2S/c1-2-5-14-12-16-8-10(13)11(17-12)15-7-9-4-3-6-20(9,18)19/h8-9H,2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 363.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 81046257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).