6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine

C22H22ClN3O — CID 123999726

IUPAC6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Cl)c(-c2cc(NC3CCCc4ccccc43)nc(C)n2)c1
InChIInChI=1S/C22H22ClN3O/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)
InChIKeyVHBFGULHRYKOOC-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.60
Rot. Bonds4

About 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine

6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine (PubChem CID 123999726) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
PubChem CID123999726
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Cl)c(-c2cc(NC3CCCc4ccccc43)nc(C)n2)c1
InChIInChI=1S/C22H22ClN3O/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)
InChIKeyVHBFGULHRYKOOC-UHFFFAOYSA-N
XLogP5.60
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine (CID 123999726) is 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine is COc1ccc(Cl)c(-c2cc(NC3CCCc4ccccc43)nc(C)n2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine?
The InChIKey is VHBFGULHRYKOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/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).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine?
6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine has a molecular weight of 379.89 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 123999726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).