2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile

C26H28N4O — CID 73388901

IUPAC2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile
SMILESCC1(C)CC(CCNc2nccc(-c3ccccc3C#N)n2)(c2ccccc2)CCO1
InChIInChI=1S/C26H28N4O/c1-25(2)19-26(14-17-31-25,21-9-4-3-5-10-21)13-16-29-24-28-15-12-23(30-24)22-11-7-6-8-20(22)18-27/h3-12,15H,13-14,16-17,19H2,1-2H3,(H,28,29,30)
InChIKeySDAVPWTYHLWJFT-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.34
Rot. Bonds6

About 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile

2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 73388901) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile
PubChem CID73388901
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile
SMILESCC1(C)CC(CCNc2nccc(-c3ccccc3C#N)n2)(c2ccccc2)CCO1
InChIInChI=1S/C26H28N4O/c1-25(2)19-26(14-17-31-25,21-9-4-3-5-10-21)13-16-29-24-28-15-12-23(30-24)22-11-7-6-8-20(22)18-27/h3-12,15H,13-14,16-17,19H2,1-2H3,(H,28,29,30)
InChIKeySDAVPWTYHLWJFT-UHFFFAOYSA-N
XLogP5.34
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine
CID 73388902
4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine
CID 97132520
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 138384882
3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387394
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
CID 53388189
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]benzenesulfonamide
CID 1076269
4-[2-(dimethylsulfamoylamino)ethyl]-2,2-dimethyl-4-phenyloxane
CID 131909737
(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
CID 1341544
2-[2-[(5-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 123691266
2-(2-phenylpyrimidin-4-yl)benzonitrile
CID 21476415
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-[5-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]pyrazin-2-amine
CID 144587719
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-3-pyridin-4-ylazetidine-1-carboxamide
CID 126424742

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile (CID 73388901) is 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile is CC1(C)CC(CCNc2nccc(-c3ccccc3C#N)n2)(c2ccccc2)CCO1.
What is the InChIKey of 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is SDAVPWTYHLWJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-25(2)19-26(14-17-31-25,21-9-4-3-5-10-21)13-16-29-24-28-15-12-23(30-24)22-11-7-6-8-20(22)18-27/h3-12,15H,13-14,16-17,19H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile?
2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 412.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 73388901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).