2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol

C25H26ClN5O2 — CID 68633058

IUPAC2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol
SMILESCOc1cc(Nc2nc(Cc3ccc(Cl)cc3)cc(C(C)(C)O)n2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C25H26ClN5O2/c1-15-14-27-23(28-15)20-10-9-18(12-21(20)33-4)29-24-30-19(13-22(31-24)25(2,3)32)11-16-5-7-17(26)8-6-16/h5-10,12-14,32H,11H2,1-4H3,(H,27,28)(H,29,30,31)
InChIKeyWNYHXTNCNDRXAV-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.40
Rot. Bonds7

About 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol

2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol (PubChem CID 68633058) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol
PubChem CID68633058
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol
SMILESCOc1cc(Nc2nc(Cc3ccc(Cl)cc3)cc(C(C)(C)O)n2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C25H26ClN5O2/c1-15-14-27-23(28-15)20-10-9-18(12-21(20)33-4)29-24-30-19(13-22(31-24)25(2,3)32)11-16-5-7-17(26)8-6-16/h5-10,12-14,32H,11H2,1-4H3,(H,27,28)(H,29,30,31)
InChIKeyWNYHXTNCNDRXAV-UHFFFAOYSA-N
XLogP5.40
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol?
The IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol (CID 68633058) is 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol is COc1cc(Nc2nc(Cc3ccc(Cl)cc3)cc(C(C)(C)O)n2)ccc1-c1ncc(C)[nH]1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol?
The InChIKey is WNYHXTNCNDRXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-15-14-27-23(28-15)20-10-9-18(12-21(20)33-4)29-24-30-19(13-22(31-24)25(2,3)32)11-16-5-7-17(26)8-6-16/h5-10,12-14,32H,11H2,1-4H3,(H,27,28)(H,29,30,31).
What are the key properties of 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol?
2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol has a molecular weight of 463.97 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methyl]-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-4-yl]propan-2-ol is sourced from PubChem (CID 68633058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).