N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine

C25H33N3O4 — CID 71108024

IUPACN-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc(O[C@@H]4CCOC4)cc3)c(O[C@@H]3CCOC3)n2)CC1
InChIInChI=1S/C25H33N3O4/c1-17-2-6-19(7-3-17)27-25-26-14-23(24(28-25)32-22-11-13-30-16-22)18-4-8-20(9-5-18)31-21-10-12-29-15-21/h4-5,8-9,14,17,19,21-22H,2-3,6-7,10-13,15-16H2,1H3,(H,26,27,28)/t17?,19?,21-,22-/m1/s1
InChIKeyIWMMXPKNSCWVMV-NPTZKERSSA-N
MW439.56 g/mol
LogP4.47
Rot. Bonds7

About N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine

N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine (PubChem CID 71108024) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine
PubChem CID71108024
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC NameN-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc(O[C@@H]4CCOC4)cc3)c(O[C@@H]3CCOC3)n2)CC1
InChIInChI=1S/C25H33N3O4/c1-17-2-6-19(7-3-17)27-25-26-14-23(24(28-25)32-22-11-13-30-16-22)18-4-8-20(9-5-18)31-21-10-12-29-15-21/h4-5,8-9,14,17,19,21-22H,2-3,6-7,10-13,15-16H2,1H3,(H,26,27,28)/t17?,19?,21-,22-/m1/s1
InChIKeyIWMMXPKNSCWVMV-NPTZKERSSA-N
XLogP4.47
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile
CID 46239679
N-(4-methylcyclohexyl)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine
CID 50899813
N-(4-methylcyclohexyl)-5-(2-methylindazol-6-yl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine
CID 66995624
5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine
CID 66883565
4-cyclobutyloxy-N-(4-methylcyclohexyl)-5-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 66995787
2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile
CID 66996377
4-methoxy-N-(4-methylcyclohexyl)-5-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 46240185
5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine
CID 46239078
2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile
CID 66995786
5-[4-(difluoromethoxy)phenyl]-N-(4-methylcyclohexyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 46239582
4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]-N-(4-methylcyclohexyl)-5-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 66996374
N-(4-methylcyclohexyl)-5-(4-morpholin-4-ylphenyl)-4-(piperidin-4-ylmethoxy)pyrimidin-2-amine
CID 71108050

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine?
The IUPAC name of N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine (CID 71108024) is N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine?
The canonical SMILES for N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine is CC1CCC(Nc2ncc(-c3ccc(O[C@@H]4CCOC4)cc3)c(O[C@@H]3CCOC3)n2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine?
The InChIKey is IWMMXPKNSCWVMV-NPTZKERSSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17-2-6-19(7-3-17)27-25-26-14-23(24(28-25)32-22-11-13-30-16-22)18-4-8-20(9-5-18)31-21-10-12-29-15-21/h4-5,8-9,14,17,19,21-22H,2-3,6-7,10-13,15-16H2,1H3,(H,26,27,28)/t17?,19?,21-,22-/m1/s1.
What are the key properties of N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine?
N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine has a molecular weight of 439.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine is sourced from PubChem (CID 71108024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).