6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine

C26H39N5O — CID 170244118

IUPAC6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine
SMILESCCC(C)NCc1nc(N2CCOCC2)nc(Nc2ccc(C3CCCCC3)cc2)c1C
InChIInChI=1S/C26H39N5O/c1-4-19(2)27-18-24-20(3)25(30-26(29-24)31-14-16-32-17-15-31)28-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h10-13,19,21,27H,4-9,14-18H2,1-3H3,(H,28,29,30)
InChIKeyCBJOAKWSGGXACG-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.30
Rot. Bonds8

About 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine

6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 170244118) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID170244118
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine
SMILESCCC(C)NCc1nc(N2CCOCC2)nc(Nc2ccc(C3CCCCC3)cc2)c1C
InChIInChI=1S/C26H39N5O/c1-4-19(2)27-18-24-20(3)25(30-26(29-24)31-14-16-32-17-15-31)28-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h10-13,19,21,27H,4-9,14-18H2,1-3H3,(H,28,29,30)
InChIKeyCBJOAKWSGGXACG-UHFFFAOYSA-N
XLogP5.30
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine (CID 170244118) is 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine is CCC(C)NCc1nc(N2CCOCC2)nc(Nc2ccc(C3CCCCC3)cc2)c1C.
What is the InChIKey of 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is CBJOAKWSGGXACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O/c1-4-19(2)27-18-24-20(3)25(30-26(29-24)31-14-16-32-17-15-31)28-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h10-13,19,21,27H,4-9,14-18H2,1-3H3,(H,28,29,30).
What are the key properties of 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine?
6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 437.63 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(butan-2-ylamino)methyl]-N-(4-cyclohexylphenyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 170244118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).