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

C15H21BrN4S — CID 80992230

IUPAC4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCNc1nc(C(C)(C)C)nc(NCc2sccc2Br)c1C
InChIInChI=1S/C15H21BrN4S/c1-9-12(17-5)19-14(15(2,3)4)20-13(9)18-8-11-10(16)6-7-21-11/h6-7H,8H2,1-5H3,(H2,17,18,19,20)
InChIKeyWMVOFNJZWOTAEF-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.56
Rot. Bonds4

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

4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80992230) has the molecular formula C15H21BrN4S and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine
PubChem CID80992230
Molecular FormulaC15H21BrN4S
Molecular Weight369.33 g/mol
Exact Mass368.07
IUPAC Name4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCNc1nc(C(C)(C)C)nc(NCc2sccc2Br)c1C
InChIInChI=1S/C15H21BrN4S/c1-9-12(17-5)19-14(15(2,3)4)20-13(9)18-8-11-10(16)6-7-21-11/h6-7H,8H2,1-5H3,(H2,17,18,19,20)
InChIKeyWMVOFNJZWOTAEF-UHFFFAOYSA-N
XLogP4.56
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine with MolForge

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Related Compounds

2-tert-butyl-6-N,5-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80992792
4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80992322
2-tert-butyl-6-N,5-dimethyl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine
CID 80984747
2-tert-butyl-6-N,5-dimethyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80984832
4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80851890
2-tert-butyl-4-N-(furan-2-ylmethyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80980628
N-[(3-bromothiophen-2-yl)methyl]-6-chloro-5-methyl-2-propylpyrimidin-4-amine
CID 80978253
2-tert-butyl-6-N,5-dimethyl-4-N-[(1-methylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 82874404
2-cyclopropyl-4-N-[(3-ethylthiophen-2-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80992318
4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80852044
2-tert-butyl-6-N,5-dimethyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80980888
N-[(3-bromothiophen-2-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114476013

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine (CID 80992230) is 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine is CNc1nc(C(C)(C)C)nc(NCc2sccc2Br)c1C.
What is the InChIKey of 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is WMVOFNJZWOTAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4S/c1-9-12(17-5)19-14(15(2,3)4)20-13(9)18-8-11-10(16)6-7-21-11/h6-7H,8H2,1-5H3,(H2,17,18,19,20).
What are the key properties of 4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine?
4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 369.33 g/mol, XLogP of 4.56, 4 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-6-N,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80992230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).