6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide

C29H23N5O3 — CID 127038479

IUPAC6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
SMILESCNC(=O)c1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
InChIInChI=1S/C29H23N5O3/c1-30-27(35)20-8-5-11-22(17-20)33-29-31-16-15-26(34-29)37-23-13-14-24-19(18-23)7-6-12-25(24)28(36)32-21-9-3-2-4-10-21/h2-18H,1H3,(H,30,35)(H,32,36)(H,31,33,34)
InChIKeyQGCNPPMVBUNXRK-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.78
Rot. Bonds7

About 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide

6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide (PubChem CID 127038479) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
PubChem CID127038479
Molecular FormulaC29H23N5O3
Molecular Weight489.54 g/mol
Exact Mass489.18
IUPAC Name6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
SMILESCNC(=O)c1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
InChIInChI=1S/C29H23N5O3/c1-30-27(35)20-8-5-11-22(17-20)33-29-31-16-15-26(34-29)37-23-13-14-24-19(18-23)7-6-12-25(24)28(36)32-21-9-3-2-4-10-21/h2-18H,1H3,(H,30,35)(H,32,36)(H,31,33,34)
InChIKeyQGCNPPMVBUNXRK-UHFFFAOYSA-N
XLogP5.78
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide?
The IUPAC name of 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide (CID 127038479) is 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide.
What is the SMILES notation for 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide?
The canonical SMILES for 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide is CNC(=O)c1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1.
What is the InChIKey of 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide?
The InChIKey is QGCNPPMVBUNXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3/c1-30-27(35)20-8-5-11-22(17-20)33-29-31-16-15-26(34-29)37-23-13-14-24-19(18-23)7-6-12-25(24)28(36)32-21-9-3-2-4-10-21/h2-18H,1H3,(H,30,35)(H,32,36)(H,31,33,34).
What are the key properties of 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide?
6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(methylcarbamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide is sourced from PubChem (CID 127038479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).