6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

C22H22FN3O — CID 127024432

IUPAC6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(F)c(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIInChI=1S/C22H22FN3O/c1-14-24-21(18-12-16(27-2)10-11-19(18)23)13-22(25-14)26-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,24,25,26)/t20-/m1/s1
InChIKeyLHWNLQRWSIPYSV-HXUWFJFHSA-N
MW363.44 g/mol
LogP5.09
Rot. Bonds4

About 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine (PubChem CID 127024432) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
PubChem CID127024432
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(F)c(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1
InChIInChI=1S/C22H22FN3O/c1-14-24-21(18-12-16(27-2)10-11-19(18)23)13-22(25-14)26-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,24,25,26)/t20-/m1/s1
InChIKeyLHWNLQRWSIPYSV-HXUWFJFHSA-N
XLogP5.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?
The IUPAC name of 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine (CID 127024432) is 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine is COc1ccc(F)c(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1.
What is the InChIKey of 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?
The InChIKey is LHWNLQRWSIPYSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-14-24-21(18-12-16(27-2)10-11-19(18)23)13-22(25-14)26-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,24,25,26)/t20-/m1/s1.
What are the key properties of 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?
6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine has a molecular weight of 363.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-5-methoxyphenyl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 127024432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).