4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine

C14H19BrN4S — CID 80992322

IUPAC4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1NCc1sccc1Br
InChIInChI=1S/C14H19BrN4S/c1-8-11(16)18-13(14(2,3)4)19-12(8)17-7-10-9(15)5-6-20-10/h5-6H,7H2,1-4H3,(H3,16,17,18,19)
InChIKeyISKFVDMFPLZMAU-UHFFFAOYSA-N
MW355.31 g/mol
LogP4.10
Rot. Bonds3

About 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine

4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine (PubChem CID 80992322) has the molecular formula C14H19BrN4S and a molecular weight of 355.31 g/mol. Its IUPAC name is 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine
PubChem CID80992322
Molecular FormulaC14H19BrN4S
Molecular Weight355.31 g/mol
Exact Mass354.05
IUPAC Name4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1NCc1sccc1Br
InChIInChI=1S/C14H19BrN4S/c1-8-11(16)18-13(14(2,3)4)19-12(8)17-7-10-9(15)5-6-20-10/h5-6H,7H2,1-4H3,(H3,16,17,18,19)
InChIKeyISKFVDMFPLZMAU-UHFFFAOYSA-N
XLogP4.10
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80992230
2-tert-butyl-6-N,5-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80992792
6-(3-bromothiophen-2-yl)-2-tert-butyl-5-methylpyrimidin-4-amine
CID 80977064
2-tert-butyl-4-N-(furan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine
CID 80980729
N-[(3-bromothiophen-2-yl)methyl]-6-chloro-5-methyl-2-propylpyrimidin-4-amine
CID 80978253
2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine
CID 80985280
2-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]ethanol
CID 80981481
2-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]-1-thiophen-3-ylethanol
CID 106436324
4-N-(5-bromo-2-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80984109
4-N-(2-bromo-4-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 81256059
4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80852044
1-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]propan-2-ol
CID 80993136

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine (CID 80992322) is 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine is Cc1c(N)nc(C(C)(C)C)nc1NCc1sccc1Br.
What is the InChIKey of 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The InChIKey is ISKFVDMFPLZMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4S/c1-8-11(16)18-13(14(2,3)4)19-12(8)17-7-10-9(15)5-6-20-10/h5-6H,7H2,1-4H3,(H3,16,17,18,19).
What are the key properties of 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine has a molecular weight of 355.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80992322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).