N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine

C18H24BrN3O2 — CID 133401021

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCc2ccc(OC)c(Br)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)17-21-13(11-23-4)9-16(22-17)20-10-12-6-7-15(24-5)14(19)8-12/h6-9H,10-11H2,1-5H3,(H,20,21,22)
InChIKeyFIIGYENXXXEVOK-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.30
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 133401021) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID133401021
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(NCc2ccc(OC)c(Br)c2)nc(C(C)(C)C)n1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)17-21-13(11-23-4)9-16(22-17)20-10-12-6-7-15(24-5)14(19)8-12/h6-9H,10-11H2,1-5H3,(H,20,21,22)
InChIKeyFIIGYENXXXEVOK-UHFFFAOYSA-N
XLogP4.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-6-(methoxymethyl)-N-[(4-methoxy-3-methylphenyl)methyl]pyrimidin-4-amine
CID 133401023
2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133474597
2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol
CID 133401878
2-tert-butyl-6-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)pyrimidin-4-amine
CID 133402820
2-tert-butyl-6-(methoxymethyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrimidin-4-amine
CID 133404924
2-tert-butyl-6-(methoxymethyl)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-4-amine
CID 133401193
2-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133405511
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 133351061
2-tert-butyl-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 133412619
4-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one
CID 133402394
N-[(3-bromo-4-methoxyphenyl)methyl]thiadiazol-5-amine
CID 107649676

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine (CID 133401021) is N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(NCc2ccc(OC)c(Br)c2)nc(C(C)(C)C)n1.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is FIIGYENXXXEVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-18(2,3)17-21-13(11-23-4)9-16(22-17)20-10-12-6-7-15(24-5)14(19)8-12/h6-9H,10-11H2,1-5H3,(H,20,21,22).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 394.31 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2-tert-butyl-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 133401021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).