4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine

C26H25N5O3 — CID 58434697

IUPAC4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)ccc1N1CCOCC1
InChIInChI=1S/C26H25N5O3/c27-23-16-19(6-11-24(23)31-12-14-32-15-13-31)30-25-17-26(29-18-28-25)34-22-9-7-21(8-10-22)33-20-4-2-1-3-5-20/h1-11,16-18H,12-15,27H2,(H,28,29,30)
InChIKeyHMYPZMVXXDZTKO-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.22
Rot. Bonds7

About 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine

4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine (PubChem CID 58434697) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine
PubChem CID58434697
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)ccc1N1CCOCC1
InChIInChI=1S/C26H25N5O3/c27-23-16-19(6-11-24(23)31-12-14-32-15-13-31)30-25-17-26(29-18-28-25)34-22-9-7-21(8-10-22)33-20-4-2-1-3-5-20/h1-11,16-18H,12-15,27H2,(H,28,29,30)
InChIKeyHMYPZMVXXDZTKO-UHFFFAOYSA-N
XLogP5.22
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
CID 58659418
4-N-(2-morpholin-4-ylphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 112864782
2-morpholin-4-yl-4-N-(1,3,5-triazin-2-yl)benzene-1,4-diamine
CID 90891336
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625
6-N-(3-methylphenyl)-4-N-(2-morpholin-4-ylphenyl)pyrimidine-4,6-diamine
CID 112864906
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea;N-[6-[4-(phenylcarbamoylamino)phenoxy]pyrimidin-4-yl]acetamide
CID 158018338
N-(3-amino-4-morpholin-4-ylphenyl)acetamide
CID 42560587
6-N-(3-morpholin-4-ylpropyl)-4-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19143987
4-(6-phenoxy-2-pyridinyl)morpholine
CID 18182377
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide
CID 58434671
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112863830

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine?
The IUPAC name of 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine (CID 58434697) is 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine is Nc1cc(Nc2cc(Oc3ccc(Oc4ccccc4)cc3)ncn2)ccc1N1CCOCC1.
What is the InChIKey of 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine?
The InChIKey is HMYPZMVXXDZTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c27-23-16-19(6-11-24(23)31-12-14-32-15-13-31)30-25-17-26(29-18-28-25)34-22-9-7-21(8-10-22)33-20-4-2-1-3-5-20/h1-11,16-18H,12-15,27H2,(H,28,29,30).
What are the key properties of 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine?
4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 455.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 58434697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).