N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine

C16H20FN3O — CID 137336755

IUPACN-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCc2ccc(C(C)(C)C)cc2)ncc1F
InChIInChI=1S/C16H20FN3O/c1-16(2,3)12-7-5-11(6-8-12)9-18-15-19-10-13(17)14(20-15)21-4/h5-8,10H,9H2,1-4H3,(H,18,19,20)
InChIKeyRZIWOPKKVUBQJP-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.53
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine

N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine (PubChem CID 137336755) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
PubChem CID137336755
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCc2ccc(C(C)(C)C)cc2)ncc1F
InChIInChI=1S/C16H20FN3O/c1-16(2,3)12-7-5-11(6-8-12)9-18-15-19-10-13(17)14(20-15)21-4/h5-8,10H,9H2,1-4H3,(H,18,19,20)
InChIKeyRZIWOPKKVUBQJP-UHFFFAOYSA-N
XLogP3.53
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-4-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-amine
CID 137340626
5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 114600577
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 135115910
5-fluoro-4-methoxy-N-phenylpyrimidin-2-amine
CID 121221051
5-fluoro-4-methoxy-N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidin-2-amine
CID 137334221
4-tert-butyl-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936268
5-fluoro-4-methoxy-N-[2-(2,4,6-trimethylphenoxy)ethyl]pyrimidin-2-amine
CID 137343705
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
N-ethyl-5-fluoro-4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-amine
CID 80874712
4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736680
5-fluoro-4-methoxy-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-amine
CID 135109642
N-(2,3-dihydro-1H-inden-2-yl)-5-fluoro-4-methoxypyrimidin-2-amine
CID 135097043

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine (CID 137336755) is N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine is COc1nc(NCc2ccc(C(C)(C)C)cc2)ncc1F.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine?
The InChIKey is RZIWOPKKVUBQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-16(2,3)12-7-5-11(6-8-12)9-18-15-19-10-13(17)14(20-15)21-4/h5-8,10H,9H2,1-4H3,(H,18,19,20).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine?
N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine has a molecular weight of 289.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 137336755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).