N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine

C28H31N5O — CID 73388902

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine
SMILESCC1(C)CC(CCNc2nccc(-c3ccc(-n4cccn4)cc3)n2)(c2ccccc2)CCO1
InChIInChI=1S/C28H31N5O/c1-27(2)21-28(15-20-34-27,23-7-4-3-5-8-23)14-18-30-26-29-17-13-25(32-26)22-9-11-24(12-10-22)33-19-6-16-31-33/h3-13,16-17,19H,14-15,18,20-21H2,1-2H3,(H,29,30,32)
InChIKeyFQLRDSOTDWXZHE-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.66
Rot. Bonds7

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine (PubChem CID 73388902) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine
PubChem CID73388902
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine
SMILESCC1(C)CC(CCNc2nccc(-c3ccc(-n4cccn4)cc3)n2)(c2ccccc2)CCO1
InChIInChI=1S/C28H31N5O/c1-27(2)21-28(15-20-34-27,23-7-4-3-5-8-23)14-18-30-26-29-17-13-25(32-26)22-9-11-24(12-10-22)33-19-6-16-31-33/h3-13,16-17,19H,14-15,18,20-21H2,1-2H3,(H,29,30,32)
InChIKeyFQLRDSOTDWXZHE-UHFFFAOYSA-N
XLogP5.66
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile
CID 73388901
4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine
CID 97132520
3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387394
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-propan-2-ylaniline
CID 53387392
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]benzenesulfonamide
CID 1076269
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
CID 53388189
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]pyrazine-2-carboxamide
CID 90653265
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 77083886
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
1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(3-methylimidazol-4-yl)imidazole
CID 154566520
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-3-pyridin-4-ylazetidine-1-carboxamide
CID 126424742
N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
CID 117224364

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine (CID 73388902) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine is CC1(C)CC(CCNc2nccc(-c3ccc(-n4cccn4)cc3)n2)(c2ccccc2)CCO1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is FQLRDSOTDWXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-27(2)21-28(15-20-34-27,23-7-4-3-5-8-23)14-18-30-26-29-17-13-25(32-26)22-9-11-24(12-10-22)33-19-6-16-31-33/h3-13,16-17,19H,14-15,18,20-21H2,1-2H3,(H,29,30,32).
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 453.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 73388902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).