1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol

C21H29N5O3 — CID 58060124

IUPAC1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol
SMILESCc1ccc(N)c(C/N=C/c2cc(OCC(C)(C)O)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H29N5O3/c1-15-4-5-18(22)16(10-15)12-23-13-17-11-19(29-14-21(2,3)27)25-20(24-17)26-6-8-28-9-7-26/h4-5,10-11,13,27H,6-9,12,14,22H2,1-3H3/b23-13+
InChIKeySCBSDZMTOJVYCE-YDZHTSKRSA-N
MW399.50 g/mol
LogP1.97
Rot. Bonds7

About 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol

1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol (PubChem CID 58060124) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol
PubChem CID58060124
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol
SMILESCc1ccc(N)c(C/N=C/c2cc(OCC(C)(C)O)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H29N5O3/c1-15-4-5-18(22)16(10-15)12-23-13-17-11-19(29-14-21(2,3)27)25-20(24-17)26-6-8-28-9-7-26/h4-5,10-11,13,27H,6-9,12,14,22H2,1-3H3/b23-13+
InChIKeySCBSDZMTOJVYCE-YDZHTSKRSA-N
XLogP1.97
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[[6-[2-(methylamino)ethoxy]-2-morpholin-4-ylpyrimidin-4-yl]methylideneamino]methyl]aniline
CID 58060620
3-[2-[[6-(2-hydroxy-2-methylpropoxy)-2-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide
CID 66648290
3-[2-[[6-(2-hydroxy-2-methylpropoxy)-4-morpholin-4-yl-2-pyridinyl]methylidene]hydrazinyl]benzamide
CID 66648377
1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea
CID 68517177
4-(6-methylquinazolin-2-yl)morpholine
CID 146428087
3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide
CID 11395875
ethyl 2-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxyacetate
CID 4089312
5-methyl-2-morpholin-4-ylaniline
CID 18952141
1-[[4-[[(5-ethylthiophen-2-yl)diazenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-2-methylpropan-2-ol
CID 91535323
N-[(E)-(2-amino-5-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
CID 11328144
4-methyl-2-N-[(E)-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-yl]methylideneamino]benzene-1,2-diamine
CID 11235876
4-[4-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidin-2-yl]morpholine
CID 95923309

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol (CID 58060124) is 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol is Cc1ccc(N)c(C/N=C/c2cc(OCC(C)(C)O)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol?
The InChIKey is SCBSDZMTOJVYCE-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15-4-5-18(22)16(10-15)12-23-13-17-11-19(29-14-21(2,3)27)25-20(24-17)26-6-8-28-9-7-26/h4-5,10-11,13,27H,6-9,12,14,22H2,1-3H3/b23-13+.
What are the key properties of 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol?
1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol has a molecular weight of 399.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-amino-5-methylphenyl)methyliminomethyl]-2-morpholin-4-ylpyrimidin-4-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 58060124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).