5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol

C22H25N5O3 — CID 155518316

IUPAC5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCOc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc(C)c(O)c1
InChIInChI=1S/C22H25N5O3/c1-15-3-4-17(13-19(15)28)24-21-20(29-2)14-23-22(26-21)25-16-5-7-18(8-6-16)27-9-11-30-12-10-27/h3-8,13-14,28H,9-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyHSZFANAUIVGILH-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.82
Rot. Bonds6

About 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol

5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol (PubChem CID 155518316) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol
PubChem CID155518316
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCOc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc(C)c(O)c1
InChIInChI=1S/C22H25N5O3/c1-15-3-4-17(13-19(15)28)24-21-20(29-2)14-23-22(26-21)25-16-5-7-18(8-6-16)27-9-11-30-12-10-27/h3-8,13-14,28H,9-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyHSZFANAUIVGILH-UHFFFAOYSA-N
XLogP3.82
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The IUPAC name of 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol (CID 155518316) is 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol is COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc(C)c(O)c1.
What is the InChIKey of 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The InChIKey is HSZFANAUIVGILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-3-4-17(13-19(15)28)24-21-20(29-2)14-23-22(26-21)25-16-5-7-18(8-6-16)27-9-11-30-12-10-27/h3-8,13-14,28H,9-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol has a molecular weight of 407.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 155518316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).