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

C21H23N5O3 — CID 155536401

IUPAC3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
SMILESCOc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1
InChIInChI=1S/C21H23N5O3/c1-28-19-14-22-21(25-20(19)23-16-3-2-4-18(27)13-16)24-15-5-7-17(8-6-15)26-9-11-29-12-10-26/h2-8,13-14,27H,9-12H2,1H3,(H2,22,23,24,25)
InChIKeyBNPLRGNVECXLSC-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.51
Rot. Bonds6

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

3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 155536401) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
PubChem CID155536401
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
SMILESCOc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1
InChIInChI=1S/C21H23N5O3/c1-28-19-14-22-21(25-20(19)23-16-3-2-4-18(27)13-16)24-15-5-7-17(8-6-15)26-9-11-29-12-10-26/h2-8,13-14,27H,9-12H2,1H3,(H2,22,23,24,25)
InChIKeyBNPLRGNVECXLSC-UHFFFAOYSA-N
XLogP3.51
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.51
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 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol (CID 155536401) is 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol is COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1.
What is the InChIKey of 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The InChIKey is BNPLRGNVECXLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-19-14-22-21(25-20(19)23-16-3-2-4-18(27)13-16)24-15-5-7-17(8-6-15)26-9-11-29-12-10-26/h2-8,13-14,27H,9-12H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol has a molecular weight of 393.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 155536401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).