3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol

C21H23N5O2 — CID 155559199

IUPAC3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1
InChIInChI=1S/C21H23N5O2/c1-15-14-22-21(25-20(15)23-17-3-2-4-19(27)13-17)24-16-5-7-18(8-6-16)26-9-11-28-12-10-26/h2-8,13-14,27H,9-12H2,1H3,(H2,22,23,24,25)
InChIKeyVMKQBFCSZGKGLV-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.81
Rot. Bonds5

About 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol

3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 155559199) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
PubChem CID155559199
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1
InChIInChI=1S/C21H23N5O2/c1-15-14-22-21(25-20(15)23-17-3-2-4-19(27)13-17)24-16-5-7-18(8-6-16)26-9-11-28-12-10-26/h2-8,13-14,27H,9-12H2,1H3,(H2,22,23,24,25)
InChIKeyVMKQBFCSZGKGLV-UHFFFAOYSA-N
XLogP3.81
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol (CID 155559199) is 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1.
What is the InChIKey of 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The InChIKey is VMKQBFCSZGKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15-14-22-21(25-20(15)23-17-3-2-4-19(27)13-17)24-16-5-7-18(8-6-16)26-9-11-28-12-10-26/h2-8,13-14,27H,9-12H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol has a molecular weight of 377.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 155559199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).