4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile

C27H31N5O — CID 161276899

IUPAC4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile
SMILESCC(C)(N)c1ccc(-c2nc(Cc3ccc(CCN4CCOCC4)cc3)ncc2C#N)cc1
InChIInChI=1S/C27H31N5O/c1-27(2,29)24-9-7-22(8-10-24)26-23(18-28)19-30-25(31-26)17-21-5-3-20(4-6-21)11-12-32-13-15-33-16-14-32/h3-10,19H,11-17,29H2,1-2H3
InChIKeyVEOBVMQKIRKTSP-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.67
Rot. Bonds7

About 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile

4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 161276899) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile
PubChem CID161276899
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile
SMILESCC(C)(N)c1ccc(-c2nc(Cc3ccc(CCN4CCOCC4)cc3)ncc2C#N)cc1
InChIInChI=1S/C27H31N5O/c1-27(2,29)24-9-7-22(8-10-24)26-23(18-28)19-30-25(31-26)17-21-5-3-20(4-6-21)11-12-32-13-15-33-16-14-32/h3-10,19H,11-17,29H2,1-2H3
InChIKeyVEOBVMQKIRKTSP-UHFFFAOYSA-N
XLogP3.67
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile (CID 161276899) is 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile is CC(C)(N)c1ccc(-c2nc(Cc3ccc(CCN4CCOCC4)cc3)ncc2C#N)cc1.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is VEOBVMQKIRKTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-27(2,29)24-9-7-22(8-10-24)26-23(18-28)19-30-25(31-26)17-21-5-3-20(4-6-21)11-12-32-13-15-33-16-14-32/h3-10,19H,11-17,29H2,1-2H3.
What are the key properties of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile?
4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 441.58 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[[4-(2-morpholin-4-ylethyl)phenyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 161276899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).