2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine

C21H31BrN4S — CID 10813479

IUPAC2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1cc(C)nc(N(CC)c2c(Br)cc(C(C)C)cc2SC)n1
InChIInChI=1S/C21H31BrN4S/c1-8-25(9-2)19-11-15(6)23-21(24-19)26(10-3)20-17(22)12-16(14(4)5)13-18(20)27-7/h11-14H,8-10H2,1-7H3
InChIKeyIJQZOZUSZFCWGT-UHFFFAOYSA-N
MW451.48 g/mol
LogP6.40
Rot. Bonds8

About 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine

2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 10813479) has the molecular formula C21H31BrN4S and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
PubChem CID10813479
Molecular FormulaC21H31BrN4S
Molecular Weight451.48 g/mol
Exact Mass450.15
IUPAC Name2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(CC)c1cc(C)nc(N(CC)c2c(Br)cc(C(C)C)cc2SC)n1
InChIInChI=1S/C21H31BrN4S/c1-8-25(9-2)19-11-15(6)23-21(24-19)26(10-3)20-17(22)12-16(14(4)5)13-18(20)27-7/h11-14H,8-10H2,1-7H3
InChIKeyIJQZOZUSZFCWGT-UHFFFAOYSA-N
XLogP6.40
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cra-1000
CID 9849313
2,4-Diaminopyrimidine derivative, 12b
CID 11605333
3-(2-Bromo-4-isopropyl-phenyl)-7-(butyl-ethyl-amino)-5-methyl-3H-thiazolo[4,5-d]pyrimidine-2-thione
CID 9805117
3-(2-Bromo-4-isopropyl-phenyl)-7-diethylamino-5-methyl-3H-thiazolo[4,5-d]pyrimidine-2-thione
CID 9868427
(2-Bromo-4-tert-butyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-ethyl-amine
CID 10498852
(2-Bromo-4-isopropyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-methyl-amine
CID 10616689
(2-Bromo-4-isopropyl-phenyl)-(4,6-diethyl-pyrimidin-2-yl)-ethyl-amine
CID 10667231
(4,6-Dimethyl-pyrimidin-2-yl)-ethyl-(4-isopropyl-2-methylsulfanyl-phenyl)-amine
CID 10686839
(2-Bromo-4-isopropyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-ethyl-amine
CID 10831554
(2-Bromo-4-methylsulfanyl-phenyl)-ethyl-[4-methyl-6-(2-trifluoromethyl-phenyl)-pyrimidin-2-yl]-amine
CID 15490822
N-ethyl-4-methyl-6-[5-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-methylsulfanyl-4-propan-2-ylphenyl)pyrimidin-2-amine
CID 9847655
3-(2-Bromo-4-isopropyl-phenyl)-7-(di-sec-butyl-amino)-5-methyl-3H-thiazolo[4,5-d]pyrimidine-2-thione
CID 9870876

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine (CID 10813479) is 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine is CCN(CC)c1cc(C)nc(N(CC)c2c(Br)cc(C(C)C)cc2SC)n1.
What is the InChIKey of 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is IJQZOZUSZFCWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4S/c1-8-25(9-2)19-11-15(6)23-21(24-19)26(10-3)20-17(22)12-16(14(4)5)13-18(20)27-7/h11-14H,8-10H2,1-7H3.
What are the key properties of 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine?
2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 451.48 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-2-N,4-N,4-N-triethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 10813479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).