N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

C18H21BrN6 — CID 23575248

IUPACN-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
SMILESCCc1cnc(N(CCc2ccc(Br)cc2)Cc2ncn(C)n2)nc1
InChIInChI=1S/C18H21BrN6/c1-3-14-10-20-18(21-11-14)25(12-17-22-13-24(2)23-17)9-8-15-4-6-16(19)7-5-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3
InChIKeyMLPWXFQKTKPUCG-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.18
Rot. Bonds7

About N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine (PubChem CID 23575248) has the molecular formula C18H21BrN6 and a molecular weight of 401.31 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
PubChem CID23575248
Molecular FormulaC18H21BrN6
Molecular Weight401.31 g/mol
Exact Mass400.10
IUPAC NameN-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
SMILESCCc1cnc(N(CCc2ccc(Br)cc2)Cc2ncn(C)n2)nc1
InChIInChI=1S/C18H21BrN6/c1-3-14-10-20-18(21-11-14)25(12-17-22-13-24(2)23-17)9-8-15-4-6-16(19)7-5-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3
InChIKeyMLPWXFQKTKPUCG-UHFFFAOYSA-N
XLogP3.18
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine (CID 23575248) is N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine is CCc1cnc(N(CCc2ccc(Br)cc2)Cc2ncn(C)n2)nc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine?
The InChIKey is MLPWXFQKTKPUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6/c1-3-14-10-20-18(21-11-14)25(12-17-22-13-24(2)23-17)9-8-15-4-6-16(19)7-5-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine?
N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine has a molecular weight of 401.31 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-5-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 23575248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).