2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide

C23H31N7O6 — CID 166812166

IUPAC2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide
SMILESC=Nc1c(C(=O)N(C)CNC(=O)c2cnc(N)nc2)ccc(OC[C@@H](O)CN2CCOCC2)c1OC
InChIInChI=1S/C23H31N7O6/c1-25-19-17(22(33)29(2)14-28-21(32)15-10-26-23(24)27-11-15)4-5-18(20(19)34-3)36-13-16(31)12-30-6-8-35-9-7-30/h4-5,10-11,16,31H,1,6-9,12-14H2,2-3H3,(H,28,32)(H2,24,26,27)/t16-/m0/s1
InChIKeyQALOFJYYVPBXRM-INIZCTEOSA-N
MW501.54 g/mol
LogP-0.07
Rot. Bonds11

About 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide

2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide (PubChem CID 166812166) has the molecular formula C23H31N7O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide
PubChem CID166812166
Molecular FormulaC23H31N7O6
Molecular Weight501.54 g/mol
Exact Mass501.23
IUPAC Name2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide
SMILESC=Nc1c(C(=O)N(C)CNC(=O)c2cnc(N)nc2)ccc(OC[C@@H](O)CN2CCOCC2)c1OC
InChIInChI=1S/C23H31N7O6/c1-25-19-17(22(33)29(2)14-28-21(32)15-10-26-23(24)27-11-15)4-5-18(20(19)34-3)36-13-16(31)12-30-6-8-35-9-7-30/h4-5,10-11,16,31H,1,6-9,12-14H2,2-3H3,(H,28,32)(H2,24,26,27)/t16-/m0/s1
InChIKeyQALOFJYYVPBXRM-INIZCTEOSA-N
XLogP-0.07
TPSA164.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide (CID 166812166) is 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide is C=Nc1c(C(=O)N(C)CNC(=O)c2cnc(N)nc2)ccc(OC[C@@H](O)CN2CCOCC2)c1OC.
What is the InChIKey of 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide?
The InChIKey is QALOFJYYVPBXRM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N7O6/c1-25-19-17(22(33)29(2)14-28-21(32)15-10-26-23(24)27-11-15)4-5-18(20(19)34-3)36-13-16(31)12-30-6-8-35-9-7-30/h4-5,10-11,16,31H,1,6-9,12-14H2,2-3H3,(H,28,32)(H2,24,26,27)/t16-/m0/s1.
What are the key properties of 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide?
2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide has a molecular weight of 501.54 g/mol, XLogP of -0.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 166812166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).