2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine

C16H20FN3O — CID 133351061

IUPAC2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ccnc(C(C)(C)C)n2)cc1F
InChIInChI=1S/C16H20FN3O/c1-16(2,3)15-18-8-7-14(20-15)19-10-11-5-6-13(21-4)12(17)9-11/h5-9H,10H2,1-4H3,(H,18,19,20)
InChIKeyKWESRRGJCQRJPK-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.53
Rot. Bonds4

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

2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 133351061) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID133351061
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ccnc(C(C)(C)C)n2)cc1F
InChIInChI=1S/C16H20FN3O/c1-16(2,3)15-18-8-7-14(20-15)19-10-11-5-6-13(21-4)12(17)9-11/h5-9H,10H2,1-4H3,(H,18,19,20)
InChIKeyKWESRRGJCQRJPK-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

2-tert-butyl-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidin-4-amine
CID 133331625
5-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-amine
CID 83308187
2-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylpyridine-2,5-diamine
CID 115147662
2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 65482959
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,5-dimethylpyrazol-3-amine
CID 113290173
1-[6-[(3-fluoro-4-methoxyphenyl)methylamino]-3-pyridinyl]ethanone
CID 167923965
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
2,3,4-trifluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43090343
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 43235500
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 84592348
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 63329564
4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 80804456

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine (CID 133351061) is 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CNc2ccnc(C(C)(C)C)n2)cc1F.
What is the InChIKey of 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is KWESRRGJCQRJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-16(2,3)15-18-8-7-14(20-15)19-10-11-5-6-13(21-4)12(17)9-11/h5-9H,10H2,1-4H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine?
2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-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 2-tert-butyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 133351061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).