5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine

C24H31N3O4 — CID 66995811

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc4c(c3)OCCO4)c(OCC3CCCO3)n2)CC1
InChIInChI=1S/C24H31N3O4/c1-16-4-7-18(8-5-16)26-24-25-14-20(23(27-24)31-15-19-3-2-10-28-19)17-6-9-21-22(13-17)30-12-11-29-21/h6,9,13-14,16,18-19H,2-5,7-8,10-12,15H2,1H3,(H,25,26,27)
InChIKeyISVWWRBTPFLTLP-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.46
Rot. Bonds6

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine (PubChem CID 66995811) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine
PubChem CID66995811
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc4c(c3)OCCO4)c(OCC3CCCO3)n2)CC1
InChIInChI=1S/C24H31N3O4/c1-16-4-7-18(8-5-16)26-24-25-14-20(23(27-24)31-15-19-3-2-10-28-19)17-6-9-21-22(13-17)30-12-11-29-21/h6,9,13-14,16,18-19H,2-5,7-8,10-12,15H2,1H3,(H,25,26,27)
InChIKeyISVWWRBTPFLTLP-UHFFFAOYSA-N
XLogP4.46
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylcyclohexyl)-5-(2-methylindazol-6-yl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine
CID 66995624
N-(4-methylcyclohexyl)-5-(4-morpholin-4-ylphenyl)-4-(piperidin-4-ylmethoxy)pyrimidin-2-amine
CID 71108050
2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile
CID 66996377
5-(2-methyl-1,3-benzothiazol-5-yl)-N-(4-methylcyclohexyl)-4-(oxolan-3-yloxy)pyrimidin-2-amine
CID 66883565
2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile
CID 46239679
4-cyclobutyloxy-N-(4-methylcyclohexyl)-5-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 66995787
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
5-fluoro-4-methoxy-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
CID 137345753
N-(4-methylcyclohexyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2558696
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
5-bromo-4-(3-methoxyphenoxy)-N-(4-methylcyclohexyl)pyrimidin-2-amine
CID 58515260

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine (CID 66995811) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine is CC1CCC(Nc2ncc(-c3ccc4c(c3)OCCO4)c(OCC3CCCO3)n2)CC1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine?
The InChIKey is ISVWWRBTPFLTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16-4-7-18(8-5-16)26-24-25-14-20(23(27-24)31-15-19-3-2-10-28-19)17-6-9-21-22(13-17)30-12-11-29-21/h6,9,13-14,16,18-19H,2-5,7-8,10-12,15H2,1H3,(H,25,26,27).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine has a molecular weight of 425.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylcyclohexyl)-4-(oxolan-2-ylmethoxy)pyrimidin-2-amine is sourced from PubChem (CID 66995811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).