4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid

C37H35ClN6O5 — CID 143553304

IUPAC4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
SMILESCN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3cc(Cl)nc(N)n3)cc2)ccc1C(=O)O
InChIInChI=1S/C37H35ClN6O5/c1-43(2)24-10-13-27-30(16-24)49-31-17-25(44(3)4)11-14-28(31)34(27)29-15-23(9-12-26(29)36(46)47)35(45)40-19-21-5-7-22(8-6-21)20-48-33-18-32(38)41-37(39)42-33/h5-18,24H,19-20H2,1-4H3,(H,40,45)(H,46,47)(H2,39,41,42)
InChIKeyGWKYAGLHICEJPI-UHFFFAOYSA-N
MW679.18 g/mol
LogP5.56
Rot. Bonds10

About 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid

4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid (PubChem CID 143553304) has the molecular formula C37H35ClN6O5 and a molecular weight of 679.18 g/mol. Its IUPAC name is 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
PubChem CID143553304
Molecular FormulaC37H35ClN6O5
Molecular Weight679.18 g/mol
Exact Mass678.24
IUPAC Name4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
SMILESCN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3cc(Cl)nc(N)n3)cc2)ccc1C(=O)O
InChIInChI=1S/C37H35ClN6O5/c1-43(2)24-10-13-27-30(16-24)49-31-17-25(44(3)4)11-14-28(31)34(27)29-15-23(9-12-26(29)36(46)47)35(45)40-19-21-5-7-22(8-6-21)20-48-33-18-32(38)41-37(39)42-33/h5-18,24H,19-20H2,1-4H3,(H,40,45)(H,46,47)(H2,39,41,42)
InChIKeyGWKYAGLHICEJPI-UHFFFAOYSA-N
XLogP5.56
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.18
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The IUPAC name of 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid (CID 143553304) is 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid is CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3cc(Cl)nc(N)n3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The InChIKey is GWKYAGLHICEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN6O5/c1-43(2)24-10-13-27-30(16-24)49-31-17-25(44(3)4)11-14-28(31)34(27)29-15-23(9-12-26(29)36(46)47)35(45)40-19-21-5-7-22(8-6-21)20-48-33-18-32(38)41-37(39)42-33/h5-18,24H,19-20H2,1-4H3,(H,40,45)(H,46,47)(H2,39,41,42).
What are the key properties of 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid has a molecular weight of 679.18 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 143553304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).