4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol

C18H23N5O10 — CID 144694597

IUPAC4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol
SMILES[H]/N=C(/c1cc(N2C(O)(O)C(O)(O)OC(O)(O)C2(O)O)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C18H23N5O10/c1-8(2)32-9-3-4-11(19)10(5-9)14(20)12-6-13(22-7-21-12)23-15(24,25)17(28,29)33-18(30,31)16(23,26)27/h3-8,20,24-31H,19H2,1-2H3/b20-14+
InChIKeyCECIKVQLOGEIJC-XSFVSMFZSA-N
MW469.41 g/mol
LogP-3.35
Rot. Bonds5

About 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol

4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol (PubChem CID 144694597) has the molecular formula C18H23N5O10 and a molecular weight of 469.41 g/mol. Its IUPAC name is 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol.

Molecular Properties

Compound Name4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol
PubChem CID144694597
Molecular FormulaC18H23N5O10
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC Name4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol
SMILES[H]/N=C(/c1cc(N2C(O)(O)C(O)(O)OC(O)(O)C2(O)O)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C18H23N5O10/c1-8(2)32-9-3-4-11(19)10(5-9)14(20)12-6-13(22-7-21-12)23-15(24,25)17(28,29)33-18(30,31)16(23,26)27/h3-8,20,24-31H,19H2,1-2H3/b20-14+
InChIKeyCECIKVQLOGEIJC-XSFVSMFZSA-N
XLogP-3.35
TPSA259.19 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500469.41
LogP ≤ 5-3.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol?
The IUPAC name of 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol (CID 144694597) is 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol.
What is the SMILES notation for 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol?
The canonical SMILES for 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol is [H]/N=C(/c1cc(N2C(O)(O)C(O)(O)OC(O)(O)C2(O)O)ncn1)c1cc(OC(C)C)ccc1N.
What is the InChIKey of 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol?
The InChIKey is CECIKVQLOGEIJC-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H23N5O10/c1-8(2)32-9-3-4-11(19)10(5-9)14(20)12-6-13(22-7-21-12)23-15(24,25)17(28,29)33-18(30,31)16(23,26)27/h3-8,20,24-31H,19H2,1-2H3/b20-14+.
What are the key properties of 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol?
4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol has a molecular weight of 469.41 g/mol, XLogP of -3.35, 5 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol is sourced from PubChem (CID 144694597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).