4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol

C23H21N5O — CID 50978804

IUPAC4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol
SMILESCc1ccc(-c2nc(NC(C)c3ccncn3)ncc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C23H21N5O/c1-15-3-5-18(6-4-15)22-20(17-7-9-19(29)10-8-17)13-25-23(28-22)27-16(2)21-11-12-24-14-26-21/h3-14,16,29H,1-2H3,(H,25,27,28)
InChIKeyVSCGOLDLNXTAON-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.79
Rot. Bonds5

About 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol

4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol (PubChem CID 50978804) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol
PubChem CID50978804
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol
SMILESCc1ccc(-c2nc(NC(C)c3ccncn3)ncc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C23H21N5O/c1-15-3-5-18(6-4-15)22-20(17-7-9-19(29)10-8-17)13-25-23(28-22)27-16(2)21-11-12-24-14-26-21/h3-14,16,29H,1-2H3,(H,25,27,28)
InChIKeyVSCGOLDLNXTAON-UHFFFAOYSA-N
XLogP4.79
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol?
The IUPAC name of 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol (CID 50978804) is 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol is Cc1ccc(-c2nc(NC(C)c3ccncn3)ncc2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol?
The InChIKey is VSCGOLDLNXTAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-15-3-5-18(6-4-15)22-20(17-7-9-19(29)10-8-17)13-25-23(28-22)27-16(2)21-11-12-24-14-26-21/h3-14,16,29H,1-2H3,(H,25,27,28).
What are the key properties of 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol?
4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol has a molecular weight of 383.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-2-(1-pyrimidin-4-ylethylamino)pyrimidin-5-yl]phenol is sourced from PubChem (CID 50978804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).